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

C30H27N5O5S2 — CID 86621883

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

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate (PubChem CID 86621883) has the molecular formula C30H27N5O5S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
• PubChem CID: 86621883
• Molecular Formula: C30H27N5O5S2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.15
• IUPAC Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CS[C@H](c4cc[nH]c(=O)c4)N3C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H27N5O5S2/c36-25-14-21(12-13-31-25)28-35(30(39)40-15-18-4-2-1-3-5-18)24(17-41-28)27(38)34-29-33-23(16-42-29)19-6-8-20(9-7-19)26(37)32-22-10-11-22/h1-9,12-14,16,22,24,28H,10-11,15,17H2,(H,31,36)(H,32,37)(H,33,34,38)/t24?,28-/m1/s1
• InChIKey: WKEKRFWGWPKAER-ITCMONMYSA-N
• XLogP: 4.78
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
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-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate?

The IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate (CID 86621883) is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-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-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CS[C@H](c4cc[nH]c(=O)c4)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-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate?

The InChIKey is WKEKRFWGWPKAER-ITCMONMYSA-N. The full InChI is InChI=1S/C30H27N5O5S2/c36-25-14-21(12-13-31-25)28-35(30(39)40-15-18-4-2-1-3-5-18)24(17-41-28)27(38)34-29-33-23(16-42-29)19-6-8-20(9-7-19)26(37)32-22-10-11-22/h1-9,12-14,16,22,24,28H,10-11,15,17H2,(H,31,36)(H,32,37)(H,33,34,38)/t24?,28-/m1/s1.

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

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 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-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 86621883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).