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

C34H29N5O4S2 — CID 24956445

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

benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 24956445) has the molecular formula C34H29N5O4S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate
• PubChem CID: 24956445
• Molecular Formula: C34H29N5O4S2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.17
• IUPAC Name: benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CSC(c4ccnc5ccccc45)N3C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C34H29N5O4S2/c40-30(36-24-14-15-24)23-12-10-22(11-13-23)28-19-45-33(37-28)38-31(41)29-20-44-32(26-16-17-35-27-9-5-4-8-25(26)27)39(29)34(42)43-18-21-6-2-1-3-7-21/h1-13,16-17,19,24,29,32H,14-15,18,20H2,(H,36,40)(H,37,38,41)
• InChIKey: GKHVJMLLESJEOK-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate (CID 24956445) is benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CSC(c4ccnc5ccccc45)N3C(=O)OCc3ccccc3)n2)cc1.

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

The InChIKey is GKHVJMLLESJEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4S2/c40-30(36-24-14-15-24)23-12-10-22(11-13-23)28-19-45-33(37-28)38-31(41)29-20-44-32(26-16-17-35-27-9-5-4-8-25(26)27)39(29)34(42)43-18-21-6-2-1-3-7-21/h1-13,16-17,19,24,29,32H,14-15,18,20H2,(H,36,40)(H,37,38,41).

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

benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 24956445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).