[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate

C74H64Cl5N7O16S3 — CID 159386257

IUPAC[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.ClCCl.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCCCC1.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCNCC1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OC(=O)N2CCCCC2)cc1O
InChIInChI=1S/C22H17ClN2O4S.C21H16ClN3O4S.C13H15NO4.C10H8ClNOS.C7H6O3.CH2Cl2/c23-16-5-4-6-18-19(16)24-20(30-18)15-11-13-7-8-14(12-17(13)29-21(15)26)28-22(27)25-9-2-1-3-10-25;22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25;15-9-10-4-5-11(8-12(10)16)18-13(17)14-6-2-1-3-7-14;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;8-4-5-1-2-6(9)3-7(5)10;2-1-3/h4-8,11-12H,1-3,9-10H2;1-5,10-11,23H,6-9H2;4-5,8-9,16H,1-3,6-7H2;2-4H,5H2,1H3;1-4,9-10H;1H2
InChIKeyLLNLPVRJHNPYGY-UHFFFAOYSA-N
MW1580.82 g/mol
LogP17.44
Rot. Bonds9

About [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate

[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate (PubChem CID 159386257) has the molecular formula C74H64Cl5N7O16S3 and a molecular weight of 1580.82 g/mol. Its IUPAC name is [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
PubChem CID159386257
Molecular FormulaC74H64Cl5N7O16S3
Molecular Weight1580.82 g/mol
Exact Mass1577.20
IUPAC Name[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.ClCCl.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCCCC1.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCNCC1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OC(=O)N2CCCCC2)cc1O
InChIInChI=1S/C22H17ClN2O4S.C21H16ClN3O4S.C13H15NO4.C10H8ClNOS.C7H6O3.CH2Cl2/c23-16-5-4-6-18-19(16)24-20(30-18)15-11-13-7-8-14(12-17(13)29-21(15)26)28-22(27)25-9-2-1-3-10-25;22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25;15-9-10-4-5-11(8-12(10)16)18-13(17)14-6-2-1-3-7-14;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;8-4-5-1-2-6(9)3-7(5)10;2-1-3/h4-8,11-12H,1-3,9-10H2;1-5,10-11,23H,6-9H2;4-5,8-9,16H,1-3,6-7H2;2-4H,5H2,1H3;1-4,9-10H;1H2
InChIKeyLLNLPVRJHNPYGY-UHFFFAOYSA-N
XLogP17.44
TPSA311.64 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.82
LogP ≤ 517.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate with MolForge

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Related Compounds

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
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;4-formyl-3-hydroxybenzoic acid;2-hydroxy-4-(4-methylpiperazine-1-carbonyl)benzaldehyde;1-methylpiperazine
CID 157505375
3-(1,3-Benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate
CID 159387460
Tert-butyl 2-(4-chloro-1,3-benzothiazol-2-yl)acetate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
CID 160731631
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride
CID 161412240

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate?
The IUPAC name of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate (CID 159386257) is [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate.
What is the SMILES notation for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate?
The canonical SMILES for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate is CC(=O)Cc1nc2c(Cl)cccc2s1.ClCCl.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCCCC1.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCNCC1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OC(=O)N2CCCCC2)cc1O.
What is the InChIKey of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate?
The InChIKey is LLNLPVRJHNPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S.C21H16ClN3O4S.C13H15NO4.C10H8ClNOS.C7H6O3.CH2Cl2/c23-16-5-4-6-18-19(16)24-20(30-18)15-11-13-7-8-14(12-17(13)29-21(15)26)28-22(27)25-9-2-1-3-10-25;22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25;15-9-10-4-5-11(8-12(10)16)18-13(17)14-6-2-1-3-7-14;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;8-4-5-1-2-6(9)3-7(5)10;2-1-3/h4-8,11-12H,1-3,9-10H2;1-5,10-11,23H,6-9H2;4-5,8-9,16H,1-3,6-7H2;2-4H,5H2,1H3;1-4,9-10H;1H2.
What are the key properties of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate?
[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate has a molecular weight of 1580.82 g/mol, XLogP of 17.44, 9 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate is sourced from PubChem (CID 159386257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).