tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one

C41H37Cl2N13O10S2 — CID 159699638

About tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one

tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one (PubChem CID 159699638) has the molecular formula C41H37Cl2N13O10S2 and a molecular weight of 1006.87 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one
• PubChem CID: 159699638
• Molecular Formula: C41H37Cl2N13O10S2
• Molecular Weight: 1006.87 g/mol
• Exact Mass: 1005.16
• IUPAC Name: tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one
• SMILES: Cn1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cc([N+](=O)[O-])c1=O.Cn1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)cc([N+](=O)[O-])c1=O
• InChI: InChI=1S/C25H26ClN7O7S.C16H11ClN6O3S/c1-24(2,3)39-22(35)31(21-29-28-19(41-21)13-10-17(33(37)38)20(34)30(7)12-13)16-9-8-15-14(18(16)26)11-27-32(15)23(36)40-25(4,5)6;1-22-7-9(4-12(15(22)24)23(25)26)14-20-21-16(27-14)19-11-3-2-8-5-18-6-10(8)13(11)17/h8-12H,1-7H3;2-4,6-7H,5H2,1H3,(H,19,21)
• InChIKey: MXLMKLSRRNZYIX-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 279.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.87
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one?

The IUPAC name of tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one (CID 159699638) is tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one.

What is the SMILES notation for tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one?

The canonical SMILES for tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one is Cn1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cc([N+](=O)[O-])c1=O.Cn1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)cc([N+](=O)[O-])c1=O.

What is the InChIKey of tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one?

The InChIKey is MXLMKLSRRNZYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O7S.C16H11ClN6O3S/c1-24(2,3)39-22(35)31(21-29-28-19(41-21)13-10-17(33(37)38)20(34)30(7)12-13)16-9-8-15-14(18(16)26)11-27-32(15)23(36)40-25(4,5)6;1-22-7-9(4-12(15(22)24)23(25)26)14-20-21-16(27-14)19-11-3-2-8-5-18-6-10(8)13(11)17/h8-12H,1-7H3;2-4,6-7H,5H2,1H3,(H,19,21).

What are the key properties of tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one?

tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one has a molecular weight of 1006.87 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[[5-(1-methyl-5-nitro-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-nitropyridin-2-one is sourced from PubChem (CID 159699638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).