2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

C19H17N3O4S2 — CID 66488832

About 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (PubChem CID 66488832) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 66488832
• Molecular Formula: C19H17N3O4S2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.07
• IUPAC Name: 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
• SMILES: COc1ccc(C2=NN(C3=NC(=O)C(CC(=O)O)S3)C(c3cccs3)C2)cc1
• InChI: InChI=1S/C19H17N3O4S2/c1-26-12-6-4-11(5-7-12)13-9-14(15-3-2-8-27-15)22(21-13)19-20-18(25)16(28-19)10-17(23)24/h2-8,14,16H,9-10H2,1H3,(H,23,24)
• InChIKey: MHBVHKIYGHOOQK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (CID 66488832) is 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is COc1ccc(C2=NN(C3=NC(=O)C(CC(=O)O)S3)C(c3cccs3)C2)cc1.

What is the InChIKey of 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?

The InChIKey is MHBVHKIYGHOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-26-12-6-4-11(5-7-12)13-9-14(15-3-2-8-27-15)22(21-13)19-20-18(25)16(28-19)10-17(23)24/h2-8,14,16H,9-10H2,1H3,(H,23,24).

What are the key properties of 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?

2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid has a molecular weight of 415.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 66488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).