tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol

C137H180Cl5N9O26S3 — CID 157182781

About tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol

tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol (PubChem CID 157182781) has the molecular formula C137H180Cl5N9O26S3 and a molecular weight of 2642.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol
• PubChem CID: 157182781
• Molecular Formula: C137H180Cl5N9O26S3
• Molecular Weight: 2642.45 g/mol
• Exact Mass: 2638.06
• IUPAC Name: tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol
• SMILES: C.C.C1CCOC1.CC(=O)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)N(CCc1ccc(C=O)c(O)c1)C(=O)OC(C)(C)C.CC(C)N(CCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)C(=O)OC(C)(C)C.CC(C)N(CCc1cccc(O)c1)C(=O)OC(C)(C)C.CC(C)NC(=O)Cc1cccc(O)c1.CC(C)NCCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CC(C)NCCc1cccc(O)c1.ClCCl.O=C(O)Cc1cccc(O)c1
• InChI: InChI=1S/C26H27ClN2O4S.C21H19ClN2O2S.C17H25NO4.C16H25NO3.C11H15NO2.C11H17NO.C10H8ClNOS.C10H18O5.C8H8O3.C4H8O.CH2Cl2.2CH4/c1-15(2)29(25(31)33-26(3,4)5)12-11-16-9-10-17-14-18(24(30)32-20(17)13-16)23-28-22-19(27)7-6-8-21(22)34-23;1-12(2)23-9-8-13-6-7-14-11-15(21(25)26-17(14)10-13)20-24-19-16(22)4-3-5-18(19)27-20;1-12(2)18(16(21)22-17(3,4)5)9-8-13-6-7-14(11-19)15(20)10-13;1-12(2)17(15(19)20-16(3,4)5)10-9-13-7-6-8-14(18)11-13;1-8(2)12-11(14)7-9-4-3-5-10(13)6-9;1-9(2)12-7-6-10-4-3-5-11(13)8-10;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-7-3-1-2-6(4-7)5-8(10)11;1-2-4-5-3-1;2-1-3;;/h6-10,13-15H,11-12H2,1-5H3;3-7,10-12,23H,8-9H2,1-2H3;6-7,10-12,20H,8-9H2,1-5H3;6-8,11-12,18H,9-10H2,1-5H3;3-6,8,13H,7H2,1-2H3,(H,12,14);3-5,8-9,12-13H,6-7H2,1-2H3;2-4H,5H2,1H3;1-6H3;1-4,9H,5H2,(H,10,11);1-4H2;1H2;2*1H4
• InChIKey: AOTIZCOSVYJPFI-UHFFFAOYSA-N
• XLogP: 33.00
• TPSA: 484.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2642.45
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol?

The IUPAC name of tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol (CID 157182781) is tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol.

What is the SMILES notation for tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol?

The canonical SMILES for tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol is C.C.C1CCOC1.CC(=O)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)N(CCc1ccc(C=O)c(O)c1)C(=O)OC(C)(C)C.CC(C)N(CCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)C(=O)OC(C)(C)C.CC(C)N(CCc1cccc(O)c1)C(=O)OC(C)(C)C.CC(C)NC(=O)Cc1cccc(O)c1.CC(C)NCCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CC(C)NCCc1cccc(O)c1.ClCCl.O=C(O)Cc1cccc(O)c1.

What is the InChIKey of tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol?

The InChIKey is AOTIZCOSVYJPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S.C21H19ClN2O2S.C17H25NO4.C16H25NO3.C11H15NO2.C11H17NO.C10H8ClNOS.C10H18O5.C8H8O3.C4H8O.CH2Cl2.2CH4/c1-15(2)29(25(31)33-26(3,4)5)12-11-16-9-10-17-14-18(24(30)32-20(17)13-16)23-28-22-19(27)7-6-8-21(22)34-23;1-12(2)23-9-8-13-6-7-14-11-15(21(25)26-17(14)10-13)20-24-19-16(22)4-3-5-18(19)27-20;1-12(2)18(16(21)22-17(3,4)5)9-8-13-6-7-14(11-19)15(20)10-13;1-12(2)17(15(19)20-16(3,4)5)10-9-13-7-6-8-14(18)11-13;1-8(2)12-11(14)7-9-4-3-5-10(13)6-9;1-9(2)12-7-6-10-4-3-5-11(13)8-10;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-7-3-1-2-6(4-7)5-8(10)11;1-2-4-5-3-1;2-1-3;;/h6-10,13-15H,11-12H2,1-5H3;3-7,10-12,23H,8-9H2,1-2H3;6-7,10-12,20H,8-9H2,1-5H3;6-8,11-12,18H,9-10H2,1-5H3;3-6,8,13H,7H2,1-2H3,(H,12,14);3-5,8-9,12-13H,6-7H2,1-2H3;2-4H,5H2,1H3;1-6H3;1-4,9H,5H2,(H,10,11);1-4H2;1H2;2*1H4.

What are the key properties of tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol?

tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol has a molecular weight of 2642.45 g/mol, XLogP of 33.00, 30 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 157182781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).