[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

C21H18N4O3S — CID 7956410

About [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 7956410) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
• PubChem CID: 7956410
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
• SMILES: Cc1ccc(-c2csc(NC(=O)COC(=O)c3n[nH]c4ccccc34)n2)cc1C
• InChI: InChI=1S/C21H18N4O3S/c1-12-7-8-14(9-13(12)2)17-11-29-21(22-17)23-18(26)10-28-20(27)19-15-5-3-4-6-16(15)24-25-19/h3-9,11H,10H2,1-2H3,(H,24,25)(H,22,23,26)
• InChIKey: GONPWNBPTYOEGQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?

The IUPAC name of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 7956410) is [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

What is the SMILES notation for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?

The canonical SMILES for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1ccc(-c2csc(NC(=O)COC(=O)c3n[nH]c4ccccc34)n2)cc1C.

What is the InChIKey of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?

The InChIKey is GONPWNBPTYOEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-7-8-14(9-13(12)2)17-11-29-21(22-17)23-18(26)10-28-20(27)19-15-5-3-4-6-16(15)24-25-19/h3-9,11H,10H2,1-2H3,(H,24,25)(H,22,23,26).

What are the key properties of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?

[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7956410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).