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

C50H51Cl3N12O12S2 — CID 159456178

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

tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (PubChem CID 159456178) has the molecular formula C50H51Cl3N12O12S2 and a molecular weight of 1182.52 g/mol. Its IUPAC name is tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 159456178
• Molecular Formula: C50H51Cl3N12O12S2
• Molecular Weight: 1182.52 g/mol
• Exact Mass: 1180.23
• IUPAC Name: tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccc([N+](=O)[O-])c4)s3)ccc21.CCCCOC(=O)Cl.CCCCOC(=O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl
• InChI: InChI=1S/C25H25ClN6O6S.C20H17ClN6O4S.C5H9ClO2/c1-5-6-12-37-23(33)30(22-29-28-21(39-22)15-8-7-9-16(13-15)32(35)36)19-11-10-18-17(20(19)26)14-27-31(18)24(34)38-25(2,3)4;1-20(2,3)31-19(28)26-15-8-7-14(16(21)13(15)10-22-26)23-18-25-24-17(32-18)11-5-4-6-12(9-11)27(29)30;1-2-3-4-8-5(6)7/h7-11,13-14H,5-6,12H2,1-4H3;4-10H,1-3H3,(H,23,25);2-4H2,1H3
• InChIKey: LTZQEYRDASIHFQ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 293.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.52
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

The IUPAC name of tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (CID 159456178) is tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccc([N+](=O)[O-])c4)s3)ccc21.CCCCOC(=O)Cl.CCCCOC(=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-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The InChIKey is LTZQEYRDASIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S.C20H17ClN6O4S.C5H9ClO2/c1-5-6-12-37-23(33)30(22-29-28-21(39-22)15-8-7-9-16(13-15)32(35)36)19-11-10-18-17(20(19)26)14-27-31(18)24(34)38-25(2,3)4;1-20(2,3)31-19(28)26-15-8-7-14(16(21)13(15)10-22-26)23-18-25-24-17(32-18)11-5-4-6-12(9-11)27(29)30;1-2-3-4-8-5(6)7/h7-11,13-14H,5-6,12H2,1-4H3;4-10H,1-3H3,(H,23,25);2-4H2,1H3.

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

tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate has a molecular weight of 1182.52 g/mol, XLogP of 14.78, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate;butyl carbonochloridate;tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 159456178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).