2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

C27H22ClFN4O3S — CID 98269987

About 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 98269987) has the molecular formula C27H22ClFN4O3S and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 98269987
• Molecular Formula: C27H22ClFN4O3S
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C27H22ClFN4O3S/c1-36-21-11-7-16(8-12-21)22-14-23(17-5-9-18(28)10-6-17)33(32-22)27-31-26(35)24(37-27)15-25(34)30-20-4-2-3-19(29)13-20/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m1/s1
• InChIKey: IMMPRSQPOFUWDA-RPWUZVMVSA-N
• XLogP: 5.67
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 98269987) is 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is IMMPRSQPOFUWDA-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S/c1-36-21-11-7-16(8-12-21)22-14-23(17-5-9-18(28)10-6-17)33(32-22)27-31-26(35)24(37-27)15-25(34)30-20-4-2-3-19(29)13-20/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m1/s1.

What are the key properties of 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 537.02 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 98269987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).