3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide

C21H19Cl2N3O2S2 — CID 55491633

About 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide

3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide (PubChem CID 55491633) has the molecular formula C21H19Cl2N3O2S2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide
• PubChem CID: 55491633
• Molecular Formula: C21H19Cl2N3O2S2
• Molecular Weight: 480.44 g/mol
• Exact Mass: 479.03
• IUPAC Name: 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide
• SMILES: C=CCN(C(=O)CC(NC(C)=O)c1cccs1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C21H19Cl2N3O2S2/c1-3-8-26(20(28)11-17(24-13(2)27)19-5-4-9-29-19)21-25-18(12-30-21)14-6-7-15(22)16(23)10-14/h3-7,9-10,12,17H,1,8,11H2,2H3,(H,24,27)
• InChIKey: MSMTXJJFRHDTIA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide?

The IUPAC name of 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide (CID 55491633) is 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide.

What is the SMILES notation for 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide?

The canonical SMILES for 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide is C=CCN(C(=O)CC(NC(C)=O)c1cccs1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide?

The InChIKey is MSMTXJJFRHDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S2/c1-3-8-26(20(28)11-17(24-13(2)27)19-5-4-9-29-19)21-25-18(12-30-21)14-6-7-15(22)16(23)10-14/h3-7,9-10,12,17H,1,8,11H2,2H3,(H,24,27).

What are the key properties of 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide?

3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide has a molecular weight of 480.44 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55491633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).