(2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid

C31H30N2O4S — CID 68633989

About (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid

(2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid (PubChem CID 68633989) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid
• PubChem CID: 68633989
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid
• SMILES: CC/C(=C\c1cccc(-c2ccc(OC)c(CNC(=O)c3nc(-c4ccc(C)cc4)sc3C)c2)c1)C(=O)O
• InChI: InChI=1S/C31H30N2O4S/c1-5-22(31(35)36)15-21-7-6-8-24(16-21)25-13-14-27(37-4)26(17-25)18-32-29(34)28-20(3)38-30(33-28)23-11-9-19(2)10-12-23/h6-17H,5,18H2,1-4H3,(H,32,34)(H,35,36)/b22-15+
• InChIKey: MRPHCAYIDSCNKM-PXLXIMEGSA-N
• XLogP: 6.91
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid?

The IUPAC name of (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid (CID 68633989) is (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid.

What is the SMILES notation for (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid?

The canonical SMILES for (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid is CC/C(=C\c1cccc(-c2ccc(OC)c(CNC(=O)c3nc(-c4ccc(C)cc4)sc3C)c2)c1)C(=O)O.

What is the InChIKey of (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid?

The InChIKey is MRPHCAYIDSCNKM-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-5-22(31(35)36)15-21-7-6-8-24(16-21)25-13-14-27(37-4)26(17-25)18-32-29(34)28-20(3)38-30(33-28)23-11-9-19(2)10-12-23/h6-17H,5,18H2,1-4H3,(H,32,34)(H,35,36)/b22-15+.

What are the key properties of (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid?

(2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid has a molecular weight of 526.66 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 68633989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).