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

C111H120Cl6N20O19S4 — CID 176521642

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

tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride (PubChem CID 176521642) has the molecular formula C111H120Cl6N20O19S4 and a molecular weight of 2379.29 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride
• PubChem CID: 176521642
• Molecular Formula: C111H120Cl6N20O19S4
• Molecular Weight: 2379.29 g/mol
• Exact Mass: 2374.61
• IUPAC Name: tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride
• SMILES: CC(C)(C)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)c(C=O)c[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)cc[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CN1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CO.Cl.O=C=O.O=c1cc[nH]c(Cl)c1.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C24H23ClN4O4S.C20H17ClN4O2S.C19H15ClN4O2S.C15H21N3O4.C14H21N3O3.C12H14ClNS.C5H4ClNO.CO2.CH4O.ClH/c1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21;1-24-5-7-25(8-6-24)17-10-15-12(11-22-17)9-13(20(26)27-15)19-23-18-14(21)3-2-4-16(18)28-19;20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24;1-15(2,3)22-14(21)18-6-4-17(5-7-18)13-8-12(20)11(10-19)9-16-13;1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-10-11(18)4-5-15-12;1-12(2,3)7-10-14-11-8(13)5-4-6-9(11)15-10;6-5-3-4(8)1-2-7-5;2-1-3;1-2;/h4-6,11-13H,7-10H2,1-3H3;2-4,9-11H,5-8H2,1H3;1-3,8-10,21H,4-7H2;8-10H,4-7H2,1-3H3,(H,16,20);4-5,10H,6-9H2,1-3H3,(H,15,18);4-6H,7H2,1-3H3;1-3H,(H,7,8);;2H,1H3;1H
• InChIKey: NCUQMMKWMSNEJH-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 470.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 10
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2379.29
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride?

The IUPAC name of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride (CID 176521642) is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride.

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

The canonical SMILES for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride is CC(C)(C)Cc1nc2c(Cl)cccc2s1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)c(C=O)c[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)cc[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CN1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CO.Cl.O=C=O.O=c1cc[nH]c(Cl)c1.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.

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

The InChIKey is NCUQMMKWMSNEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S.C20H17ClN4O2S.C19H15ClN4O2S.C15H21N3O4.C14H21N3O3.C12H14ClNS.C5H4ClNO.CO2.CH4O.ClH/c1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21;1-24-5-7-25(8-6-24)17-10-15-12(11-22-17)9-13(20(26)27-15)19-23-18-14(21)3-2-4-16(18)28-19;20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24;1-15(2,3)22-14(21)18-6-4-17(5-7-18)13-8-12(20)11(10-19)9-16-13;1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-10-11(18)4-5-15-12;1-12(2,3)7-10-14-11-8(13)5-4-6-9(11)15-10;6-5-3-4(8)1-2-7-5;2-1-3;1-2;/h4-6,11-13H,7-10H2,1-3H3;2-4,9-11H,5-8H2,1H3;1-3,8-10,21H,4-7H2;8-10H,4-7H2,1-3H3,(H,16,20);4-5,10H,6-9H2,1-3H3,(H,15,18);4-6H,7H2,1-3H3;1-3H,(H,7,8);;2H,1H3;1H.

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

tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride has a molecular weight of 2379.29 g/mol, XLogP of 20.26, 10 rotatable bonds, 5 hydrogen bond donors, and 37 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[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-(5-formyl-4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-oxo-1H-pyridin-2-yl)piperazine-1-carboxylate;carbon dioxide;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;4-chloro-2-(2,2-dimethylpropyl)-1,3-benzothiazole;2-chloro-1H-pyridin-4-one;methanol;hydrochloride is sourced from PubChem (CID 176521642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).