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

C66H64Cl5N7O8S3 — CID 160731631

About 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

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 (PubChem CID 160731631) has the molecular formula C66H64Cl5N7O8S3 and a molecular weight of 1356.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160731631
• Molecular Formula: C66H64Cl5N7O8S3
• Molecular Weight: 1356.74 g/mol
• Exact Mass: 1353.24
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Cc1nc2c(Cl)cccc2s1.Cl.Cl.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C21H17ClN2O2S.C20H16ClN3O2S.C13H14ClNO2S.C12H15NO2.2ClH/c22-16-5-4-6-18-19(16)23-20(27-18)15-11-13-7-8-14(12-17(13)26-21(15)25)24-9-2-1-3-10-24;21-15-2-1-3-17-18(15)23-19(27-17)14-10-12-4-5-13(11-16(12)26-20(14)25)24-8-6-22-7-9-24;1-13(2,3)17-11(16)7-10-15-12-8(14)5-4-6-9(12)18-10;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;;/h4-8,11-12H,1-3,9-10H2;1-5,10-11,22H,6-9H2;4-6H,7H2,1-3H3;4-5,8-9,15H,1-3,6-7H2;2*1H
• InChIKey: HXIJVDZIIUNWKF-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 184.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.74
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)Cc1nc2c(Cl)cccc2s1.Cl.Cl.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.

What is the InChIKey of 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?

The InChIKey is HXIJVDZIIUNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S.C20H16ClN3O2S.C13H14ClNO2S.C12H15NO2.2ClH/c22-16-5-4-6-18-19(16)23-20(27-18)15-11-13-7-8-14(12-17(13)26-21(15)25)24-9-2-1-3-10-24;21-15-2-1-3-17-18(15)23-19(27-17)14-10-12-4-5-13(11-16(12)26-20(14)25)24-8-6-22-7-9-24;1-13(2,3)17-11(16)7-10-15-12-8(14)5-4-6-9(12)18-10;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;;/h4-8,11-12H,1-3,9-10H2;1-5,10-11,22H,6-9H2;4-6H,7H2,1-3H3;4-5,8-9,15H,1-3,6-7H2;2*1H.

What are the key properties of 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?

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 has a molecular weight of 1356.74 g/mol, XLogP of 16.72, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160731631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).