(2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C28H23FN4O3S — CID 23905189

About (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

(2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 23905189) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 23905189
• Molecular Formula: C28H23FN4O3S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.15
• IUPAC Name: (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
• SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1csc(Nc2ccccc2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C28H23FN4O3S/c29-20-12-10-18(11-13-20)26(34)33-25(14-19-15-30-24-9-5-4-8-23(19)24)27(35)36-16-22-17-37-28(32-22)31-21-6-2-1-3-7-21/h1-13,15,17,25,30H,14,16H2,(H,31,32)(H,33,34)
• InChIKey: IBURPVVWXMXADD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 23905189) is (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1csc(Nc2ccccc2)n1)c1ccc(F)cc1.

What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is IBURPVVWXMXADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c29-20-12-10-18(11-13-20)26(34)33-25(14-19-15-30-24-9-5-4-8-23(19)24)27(35)36-16-22-17-37-28(32-22)31-21-6-2-1-3-7-21/h1-13,15,17,25,30H,14,16H2,(H,31,32)(H,33,34).

What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?

(2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 514.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-anilino-1,3-thiazol-4-yl)methyl 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 23905189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).