N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

C24H18N4O2S3 — CID 38749982

About N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 38749982) has the molecular formula C24H18N4O2S3 and a molecular weight of 490.64 g/mol. Its IUPAC name is N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 38749982
• Molecular Formula: C24H18N4O2S3
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.06
• IUPAC Name: N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
• SMILES: O=C(Cc1csc(NC(=O)Cc2cccs2)n1)Nc1cccc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C24H18N4O2S3/c29-21(12-17-14-32-24(26-17)28-22(30)13-18-7-4-10-31-18)25-16-6-3-5-15(11-16)23-27-19-8-1-2-9-20(19)33-23/h1-11,14H,12-13H2,(H,25,29)(H,26,28,30)
• InChIKey: MJADYTXJPUMNRJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (CID 38749982) is N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1csc(NC(=O)Cc2cccs2)n1)Nc1cccc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?

The InChIKey is MJADYTXJPUMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S3/c29-21(12-17-14-32-24(26-17)28-22(30)13-18-7-4-10-31-18)25-16-6-3-5-15(11-16)23-27-19-8-1-2-9-20(19)33-23/h1-11,14H,12-13H2,(H,25,29)(H,26,28,30).

What are the key properties of N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?

N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 490.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 38749982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).