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

C27H22Cl2N4O3S — CID 98190202

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

N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98190202) has the molecular formula C27H22Cl2N4O3S and a molecular weight of 553.47 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98190202
• Molecular Formula: C27H22Cl2N4O3S
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1
• InChI: InChI=1S/C27H22Cl2N4O3S/c1-36-21-11-7-17(8-12-21)23-14-22(16-5-9-18(28)10-6-16)32-33(23)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-/m0/s1
• InChIKey: HFXGHFLGFDHHFA-ZEQRLZLVSA-N
• XLogP: 6.18
• 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	553.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98190202) is N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1.

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

The InChIKey is HFXGHFLGFDHHFA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3S/c1-36-21-11-7-17(8-12-21)23-14-22(16-5-9-18(28)10-6-16)32-33(23)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-/m0/s1.

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

N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 553.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98190202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).