ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C23H19F3N6O3S3 — CID 76901080

About ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 76901080) has the molecular formula C23H19F3N6O3S3 and a molecular weight of 580.64 g/mol. Its IUPAC name is ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 76901080
• Molecular Formula: C23H19F3N6O3S3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.06
• IUPAC Name: ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C23H19F3N6O3S3/c1-3-35-18(33)10-14-11-36-21(28-14)30-20(34)19-16(37-15-6-4-13(5-7-15)23(24,25)26)8-9-17(29-19)38-22-31-27-12-32(22)2/h4-9,11-12H,3,10H2,1-2H3,(H,28,30,34)
• InChIKey: GVPCGYQPWSCTHV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 76901080) is ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is GVPCGYQPWSCTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S3/c1-3-35-18(33)10-14-11-36-21(28-14)30-20(34)19-16(37-15-6-4-13(5-7-15)23(24,25)26)8-9-17(29-19)38-22-31-27-12-32(22)2/h4-9,11-12H,3,10H2,1-2H3,(H,28,30,34).

What are the key properties of ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 580.64 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 76901080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).