2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid

C19H16Cl2N2O4S — CID 56695440

About 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 56695440) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 56695440
• Molecular Formula: C19H16Cl2N2O4S
• Molecular Weight: 439.32 g/mol
• Exact Mass: 438.02
• IUPAC Name: 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• SMILES: COc1ccc(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)O)cc1OC
• InChI: InChI=1S/C19H16Cl2N2O4S/c1-26-14-4-3-10(5-15(14)27-2)18-16(9-17(24)25)28-19(23-18)22-13-7-11(20)6-12(21)8-13/h3-8H,9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: ABHXDMBNTJDYLY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.32
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 56695440) is 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)O)cc1OC.

What is the InChIKey of 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?

The InChIKey is ABHXDMBNTJDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-26-14-4-3-10(5-15(14)27-2)18-16(9-17(24)25)28-19(23-18)22-13-7-11(20)6-12(21)8-13/h3-8H,9H2,1-2H3,(H,22,23)(H,24,25).

What are the key properties of 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?

2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 439.32 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 56695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).