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

C32H30N4O5S2 — CID 86621869

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

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 86621869) has the molecular formula C32H30N4O5S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
• PubChem CID: 86621869
• Molecular Formula: C32H30N4O5S2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.17
• IUPAC Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
• SMILES: COc1ccc([C@H]2SCC(C(=O)Nc3nc(-c4ccc(C(=O)NC5CC5)cc4)cs3)N2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C32H30N4O5S2/c1-40-25-15-11-23(12-16-25)30-36(32(39)41-17-20-5-3-2-4-6-20)27(19-42-30)29(38)35-31-34-26(18-43-31)21-7-9-22(10-8-21)28(37)33-24-13-14-24/h2-12,15-16,18,24,27,30H,13-14,17,19H2,1H3,(H,33,37)(H,34,35,38)/t27?,30-/m1/s1
• InChIKey: HCEUYEOFDDYVBE-DINWUYGQSA-N
• XLogP: 6.10
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate (CID 86621869) is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate is COc1ccc([C@H]2SCC(C(=O)Nc3nc(-c4ccc(C(=O)NC5CC5)cc4)cs3)N2C(=O)OCc2ccccc2)cc1.

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

The InChIKey is HCEUYEOFDDYVBE-DINWUYGQSA-N. The full InChI is InChI=1S/C32H30N4O5S2/c1-40-25-15-11-23(12-16-25)30-36(32(39)41-17-20-5-3-2-4-6-20)27(19-42-30)29(38)35-31-34-26(18-43-31)21-7-9-22(10-8-21)28(37)33-24-13-14-24/h2-12,15-16,18,24,27,30H,13-14,17,19H2,1H3,(H,33,37)(H,34,35,38)/t27?,30-/m1/s1.

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

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 86621869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).