tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate

C50H52Cl2N12O10S2 — CID 160559083

About tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (PubChem CID 160559083) has the molecular formula C50H52Cl2N12O10S2 and a molecular weight of 1116.08 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 160559083
• Molecular Formula: C50H52Cl2N12O10S2
• Molecular Weight: 1116.08 g/mol
• Exact Mass: 1114.27
• IUPAC Name: tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1nnc(-c2cccc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.CC(C)(C)OC(=O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl
• InChI: InChI=1S/C25H25ClN6O6S.C25H27ClN6O4S/c1-24(2,3)37-22(33)30(21-29-28-20(39-21)14-8-7-9-15(12-14)32(35)36)18-11-10-17-16(19(18)26)13-27-31(17)23(34)38-25(4,5)6;1-24(2,3)35-22(33)31(21-30-29-20(37-21)14-8-7-9-15(27)12-14)18-11-10-17-16(19(18)26)13-28-32(17)23(34)36-25(4,5)6/h7-13H,1-6H3;7-13H,27H2,1-6H3
• InChIKey: QZBMDVKZUWUPJS-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 268.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.08
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (CID 160559083) is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(c1nnc(-c2cccc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.CC(C)(C)OC(=O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.

What is the InChIKey of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The InChIKey is QZBMDVKZUWUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S.C25H27ClN6O4S/c1-24(2,3)37-22(33)30(21-29-28-20(39-21)14-8-7-9-15(12-14)32(35)36)18-11-10-17-16(19(18)26)13-27-31(17)23(34)38-25(4,5)6;1-24(2,3)35-22(33)31(21-30-29-20(37-21)14-8-7-9-15(27)12-14)18-11-10-17-16(19(18)26)13-28-32(17)23(34)36-25(4,5)6/h7-13H,1-6H3;7-13H,27H2,1-6H3.

What are the key properties of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate has a molecular weight of 1116.08 g/mol, XLogP of 13.62, 7 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 160559083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).