ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H23N5O3S2 — CID 16529711

About ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16529711) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 16529711
• Molecular Formula: C24H23N5O3S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.12
• IUPAC Name: ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nncn2-c2ccccc2)nc1C
• InChI: InChI=1S/C24H23N5O3S2/c1-3-32-22(31)21-17(2)26-23(34-21)28(14-18-10-6-4-7-11-18)20(30)15-33-24-27-25-16-29(24)19-12-8-5-9-13-19/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: FGMDOAGNDCGSIO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 90.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16529711) is ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nncn2-c2ccccc2)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FGMDOAGNDCGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-3-32-22(31)21-17(2)26-23(34-21)28(14-18-10-6-4-7-11-18)20(30)15-33-24-27-25-16-29(24)19-12-8-5-9-13-19/h4-13,16H,3,14-15H2,1-2H3.

What are the key properties of ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16529711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).