tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride

C92H95Cl5N16O15S4 — CID 176537219

About tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride

tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride (PubChem CID 176537219) has the molecular formula C92H95Cl5N16O15S4 and a molecular weight of 1970.40 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride
• PubChem CID: 176537219
• Molecular Formula: C92H95Cl5N16O15S4
• Molecular Weight: 1970.40 g/mol
• Exact Mass: 1966.45
• IUPAC Name: tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride
• SMILES: CC(C)(C)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(=O)[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.CO.Cl.O=C=O.O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C24H23ClN4O4S.C20H17ClN4O2S.C19H15ClN4O2S.C15H21N3O4.C12H14ClNS.CO2.CH4O.ClH/c1-24(2,3)33-23(31)29-11-9-28(10-12-29)18-8-7-14-13-15(22(30)32-20(14)26-18)21-27-19-16(25)5-4-6-17(19)34-21;1-24-7-9-25(10-8-24)16-6-5-12-11-13(20(26)27-18(12)22-16)19-23-17-14(21)3-2-4-15(17)28-19;20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-19)13(20)16-12;1-12(2,3)7-10-14-11-8(13)5-4-6-9(11)15-10;2-1-3;1-2;/h4-8,13H,9-12H2,1-3H3;2-6,11H,7-10H2,1H3;1-5,10,21H,6-9H2;4-5,10H,6-9H2,1-3H3,(H,16,20);4-6H,7H2,1-3H3;;2H,1H3;1H
• InChIKey: HRCZCEMGSSPGBI-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 372.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 9
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.40
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride?

The IUPAC name of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride (CID 176537219) is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride.

What is the SMILES notation for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride?

The canonical SMILES for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride is CC(C)(C)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(=O)[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.CO.Cl.O=C=O.O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.

What is the InChIKey of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride?

The InChIKey is HRCZCEMGSSPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S.C20H17ClN4O2S.C19H15ClN4O2S.C15H21N3O4.C12H14ClNS.CO2.CH4O.ClH/c1-24(2,3)33-23(31)29-11-9-28(10-12-29)18-8-7-14-13-15(22(30)32-20(14)26-18)21-27-19-16(25)5-4-6-17(19)34-21;1-24-7-9-25(10-8-24)16-6-5-12-11-13(20(26)27-18(12)22-16)19-23-17-14(21)3-2-4-15(17)28-19;20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-19)13(20)16-12;1-12(2,3)7-10-14-11-8(13)5-4-6-9(11)15-10;2-1-3;1-2;/h4-8,13H,9-12H2,1-3H3;2-6,11H,7-10H2,1H3;1-5,10,21H,6-9H2;4-5,10H,6-9H2,1-3H3,(H,16,20);4-6H,7H2,1-3H3;;2H,1H3;1H.

What are the key properties of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride?

tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride has a molecular weight of 1970.40 g/mol, XLogP of 17.80, 9 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-6-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;methanol;hydrochloride is sourced from PubChem (CID 176537219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).