N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H27ClN4O3S2 — CID 19319083

About N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319083) has the molecular formula C37H27ClN4O3S2 and a molecular weight of 675.24 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319083
• Molecular Formula: C37H27ClN4O3S2
• Molecular Weight: 675.24 g/mol
• Exact Mass: 674.12
• IUPAC Name: N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27ClN4O3S2/c38-29-19-8-7-16-26(29)22-31(40-34(43)25-14-5-2-6-15-25)35(44)39-27-17-11-18-28(23-27)46-33(24-12-3-1-4-13-24)36(45)42-37-41-30-20-9-10-21-32(30)47-37/h1-23,33H,(H,39,44)(H,40,43)(H,41,42,45)/b31-22+
• InChIKey: MOLQGDJZGIRZLQ-DFKUXCBWSA-N
• XLogP: 8.83
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.24
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19319083) is N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MOLQGDJZGIRZLQ-DFKUXCBWSA-N. The full InChI is InChI=1S/C37H27ClN4O3S2/c38-29-19-8-7-16-26(29)22-31(40-34(43)25-14-5-2-6-15-25)35(44)39-27-17-11-18-28(23-27)46-33(24-12-3-1-4-13-24)36(45)42-37-41-30-20-9-10-21-32(30)47-37/h1-23,33H,(H,39,44)(H,40,43)(H,41,42,45)/b31-22+.

What are the key properties of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 675.24 g/mol, XLogP of 8.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).