ethyl 2-[[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate

C23H19F3N6O3S4 — CID 76901077

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-5-yl]sulfanyl]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-5-yl]sulfanyl]acetate (PubChem CID 76901077) has the molecular formula C23H19F3N6O3S4 and a molecular weight of 612.71 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-5-yl]sulfanyl]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-5-yl]sulfanyl]acetate
• PubChem CID: 76901077
• Molecular Formula: C23H19F3N6O3S4
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.04
• 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-5-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C23H19F3N6O3S4/c1-3-35-17(33)11-36-18-10-27-21(39-18)30-20(34)19-15(37-14-6-4-13(5-7-14)23(24,25)26)8-9-16(29-19)38-22-31-28-12-32(22)2/h4-10,12H,3,11H2,1-2H3,(H,27,30,34)
• InChIKey: LWOTYPKAVGZBII-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-5-yl]sulfanyl]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-5-yl]sulfanyl]acetate (CID 76901077) 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-5-yl]sulfanyl]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-5-yl]sulfanyl]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-5-yl]sulfanyl]acetate is CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(C(F)(F)F)cc2)s1.

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-5-yl]sulfanyl]acetate?

The InChIKey is LWOTYPKAVGZBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S4/c1-3-35-17(33)11-36-18-10-27-21(39-18)30-20(34)19-15(37-14-6-4-13(5-7-14)23(24,25)26)8-9-16(29-19)38-22-31-28-12-32(22)2/h4-10,12H,3,11H2,1-2H3,(H,27,30,34).

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-5-yl]sulfanyl]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-5-yl]sulfanyl]acetate has a molecular weight of 612.71 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-5-yl]sulfanyl]acetate is sourced from PubChem (CID 76901077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).