ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C25H23ClN4O4S2 — CID 155421838

About ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155421838) has the molecular formula C25H23ClN4O4S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
• PubChem CID: 155421838
• Molecular Formula: C25H23ClN4O4S2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.08
• IUPAC Name: ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
• SMILES: CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1nc(-c2ccc(OC3CC3)c(Cl)c2)cs1
• InChI: InChI=1S/C25H23ClN4O4S2/c1-3-33-24(31)22-23(30(29-28-22)13-15-4-7-17(32-2)8-5-15)36-25-27-20(14-35-25)16-6-11-21(19(26)12-16)34-18-9-10-18/h4-8,11-12,14,18H,3,9-10,13H2,1-2H3
• InChIKey: TUULBQBPZVFGBH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 88.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The IUPAC name of ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155421838) is ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1nc(-c2ccc(OC3CC3)c(Cl)c2)cs1.

What is the InChIKey of ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The InChIKey is TUULBQBPZVFGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S2/c1-3-33-24(31)22-23(30(29-28-22)13-15-4-7-17(32-2)8-5-15)36-25-27-20(14-35-25)16-6-11-21(19(26)12-16)34-18-9-10-18/h4-8,11-12,14,18H,3,9-10,13H2,1-2H3.

What are the key properties of ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 543.07 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155421838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).