tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate

C64H63ClN14O16S2 — CID 158162746

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

tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate (PubChem CID 158162746) has the molecular formula C64H63ClN14O16S2 and a molecular weight of 1383.88 g/mol. Its IUPAC name is tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate
• PubChem CID: 158162746
• Molecular Formula: C64H63ClN14O16S2
• Molecular Weight: 1383.88 g/mol
• Exact Mass: 1382.37
• IUPAC Name: tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccc(N)cc2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)s1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H31N7O8S.C25H28N6O4S.C7H4ClNO4/c1-31(2,3)46-29(41)37(23-13-16-25-20(17-23)18-33-38(25)30(42)47-32(4,5)6)27-36-35-26(48-27)19-7-9-21(10-8-19)34-28(40)45-24-14-11-22(12-15-24)39(43)44;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-7-9-17(26)10-8-15)18-11-12-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h7-18H,1-6H3,(H,34,40);7-14H,26H2,1-6H3;1-4H
• InChIKey: FWLZWCCBRWZNIB-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 375.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.88
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

The IUPAC name of tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate (CID 158162746) is tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate.

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

The canonical SMILES for tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccc(N)cc2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)s1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FWLZWCCBRWZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O8S.C25H28N6O4S.C7H4ClNO4/c1-31(2,3)46-29(41)37(23-13-16-25-20(17-23)18-33-38(25)30(42)47-32(4,5)6)27-36-35-26(48-27)19-7-9-21(10-8-19)34-28(40)45-24-14-11-22(12-15-24)39(43)44;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-7-9-17(26)10-8-15)18-11-12-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h7-18H,1-6H3,(H,34,40);7-14H,26H2,1-6H3;1-4H.

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

tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1383.88 g/mol, XLogP of 16.26, 11 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158162746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).