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

C35H26N4O4S2 — CID 19320451

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

N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320451) has the molecular formula C35H26N4O4S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320451
• Molecular Formula: C35H26N4O4S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.14
• IUPAC Name: N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H26N4O4S2/c40-32(24-13-5-2-6-14-24)37-29(22-26-16-10-20-43-26)33(41)36-25-15-9-17-27(21-25)44-31(23-11-3-1-4-12-23)34(42)39-35-38-28-18-7-8-19-30(28)45-35/h1-22,31H,(H,36,41)(H,37,40)(H,38,39,42)/b29-22-
• InChIKey: BGGZJMUUZRUSOB-IADYIPOJSA-N
• XLogP: 7.77
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
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 N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320451) is N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1.

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

The InChIKey is BGGZJMUUZRUSOB-IADYIPOJSA-N. The full InChI is InChI=1S/C35H26N4O4S2/c40-32(24-13-5-2-6-14-24)37-29(22-26-16-10-20-43-26)33(41)36-25-15-9-17-27(21-25)44-31(23-11-3-1-4-12-23)34(42)39-35-38-28-18-7-8-19-30(28)45-35/h1-22,31H,(H,36,41)(H,37,40)(H,38,39,42)/b29-22-.

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

N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.75 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).