(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid

C32H25N3O5S2 — CID 102288220

About (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102288220) has the molecular formula C32H25N3O5S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 102288220
• Molecular Formula: C32H25N3O5S2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.12
• IUPAC Name: (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(/C=C(\C#N)C(=O)O)s4)nc3OC)cc2)cc1
• InChI: InChI=1S/C32H25N3O5S2/c1-38-25-12-8-23(9-13-25)35(24-10-14-26(39-2)15-11-24)22-6-4-20(5-7-22)29-30(40-3)34-31(42-29)28-17-16-27(41-28)18-21(19-33)32(36)37/h4-18H,1-3H3,(H,36,37)/b21-18+
• InChIKey: RBJGMAOLQCVDKQ-DYTRJAOYSA-N
• XLogP: 8.03
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102288220) is (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(/C=C(\C#N)C(=O)O)s4)nc3OC)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is RBJGMAOLQCVDKQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S2/c1-38-25-12-8-23(9-13-25)35(24-10-14-26(39-2)15-11-24)22-6-4-20(5-7-22)29-30(40-3)34-31(42-29)28-17-16-27(41-28)18-21(19-33)32(36)37/h4-18H,1-3H3,(H,36,37)/b21-18+.

What are the key properties of (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 595.70 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102288220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).