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

C24H29ClN6O4S — CID 145146550

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

tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane (PubChem CID 145146550) has the molecular formula C24H29ClN6O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane
• PubChem CID: 145146550
• Molecular Formula: C24H29ClN6O4S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.17
• IUPAC Name: tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane
• SMILES: CC.CC.CC(C)(C)OC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccc([N+](=O)[O-])c4)s3)ccc21
• InChI: InChI=1S/C20H17ClN6O4S.2C2H6/c1-20(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;2*1-2/h4-10H,1-3H3,(H,23,25);2*1-2H3
• InChIKey: QCEFIKAGDKLXQK-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane (CID 145146550) is tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane.

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

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

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

The InChIKey is QCEFIKAGDKLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O4S.2C2H6/c1-20(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;2*1-2/h4-10H,1-3H3,(H,23,25);2*1-2H3.

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

tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane has a molecular weight of 533.05 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane is sourced from PubChem (CID 145146550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).