benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate

C31H27FN4O4S2 — CID 86621876

About benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 86621876) has the molecular formula C31H27FN4O4S2 and a molecular weight of 602.71 g/mol. Its IUPAC name is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
• PubChem CID: 86621876
• Molecular Formula: C31H27FN4O4S2
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.15
• IUPAC Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CS[C@H](c4ccccc4F)N3C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C31H27FN4O4S2/c32-24-9-5-4-8-23(24)29-36(31(39)40-16-19-6-2-1-3-7-19)26(18-41-29)28(38)35-30-34-25(17-42-30)20-10-12-21(13-11-20)27(37)33-22-14-15-22/h1-13,17,22,26,29H,14-16,18H2,(H,33,37)(H,34,35,38)/t26?,29-/m1/s1
• InChIKey: UPAVNXPLYGXTEO-BNGNXUGRSA-N
• XLogP: 6.23
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate?

The IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate (CID 86621876) is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CS[C@H](c4ccccc4F)N3C(=O)OCc3ccccc3)n2)cc1.

What is the InChIKey of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate?

The InChIKey is UPAVNXPLYGXTEO-BNGNXUGRSA-N. The full InChI is InChI=1S/C31H27FN4O4S2/c32-24-9-5-4-8-23(24)29-36(31(39)40-16-19-6-2-1-3-7-19)26(18-41-29)28(38)35-30-34-25(17-42-30)20-10-12-21(13-11-20)27(37)33-22-14-15-22/h1-13,17,22,26,29H,14-16,18H2,(H,33,37)(H,34,35,38)/t26?,29-/m1/s1.

What are the key properties of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate?

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 86621876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).