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

C30H26FN5O4S2 — CID 91099695

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

benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 91099695) has the molecular formula C30H26FN5O4S2 and a molecular weight of 603.70 g/mol. Its IUPAC name is benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate
• PubChem CID: 91099695
• Molecular Formula: C30H26FN5O4S2
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.14
• IUPAC Name: benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(N(C(=O)C2CSC(c3ccncc3F)N2C(=O)OCc2ccccc2)c2nccs2)cc1
• InChI: InChI=1S/C30H26FN5O4S2/c31-24-16-32-13-12-23(24)28-36(30(39)40-17-19-4-2-1-3-5-19)25(18-42-28)27(38)35(29-33-14-15-41-29)22-10-6-20(7-11-22)26(37)34-21-8-9-21/h1-7,10-16,21,25,28H,8-9,17-18H2,(H,34,37)
• InChIKey: NNBUVONHALJRFZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate (CID 91099695) is benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate is O=C(NC1CC1)c1ccc(N(C(=O)C2CSC(c3ccncc3F)N2C(=O)OCc2ccccc2)c2nccs2)cc1.

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

The InChIKey is NNBUVONHALJRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4S2/c31-24-16-32-13-12-23(24)28-36(30(39)40-17-19-4-2-1-3-5-19)25(18-42-28)27(38)35(29-33-14-15-41-29)22-10-6-20(7-11-22)26(37)34-21-8-9-21/h1-7,10-16,21,25,28H,8-9,17-18H2,(H,34,37).

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

benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 91099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).