(E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C28H25N3O4S2 — CID 18899225

About (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18899225) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• PubChem CID: 18899225
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C=C/c4ccccc4)c3)n2)cc1OC
• InChI: InChI=1S/C28H25N3O4S2/c1-34-24-13-12-20(15-25(24)35-2)23-17-37-28(30-23)31-27(33)18-36-22-10-6-9-21(16-22)29-26(32)14-11-19-7-4-3-5-8-19/h3-17H,18H2,1-2H3,(H,29,32)(H,30,31,33)/b14-11+
• InChIKey: HUZUNOJUFYTGNF-SDNWHVSQSA-N
• XLogP: 6.21
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18899225) is (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C=C/c4ccccc4)c3)n2)cc1OC.

What is the InChIKey of (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The InChIKey is HUZUNOJUFYTGNF-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-34-24-13-12-20(15-25(24)35-2)23-17-37-28(30-23)31-27(33)18-36-22-10-6-9-21(16-22)29-26(32)14-11-19-7-4-3-5-8-19/h3-17H,18H2,1-2H3,(H,29,32)(H,30,31,33)/b14-11+.

What are the key properties of (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

(E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 531.66 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18899225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).