N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C31H25N5O4S2 — CID 19320772

About N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19320772) has the molecular formula C31H25N5O4S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19320772
• Molecular Formula: C31H25N5O4S2
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.13
• IUPAC Name: N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4cccnc4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C31H25N5O4S2/c1-40-23-12-13-25-27(17-23)42-31(35-25)36-28(37)19-41-24-11-5-10-22(16-24)33-30(39)26(15-20-7-6-14-32-18-20)34-29(38)21-8-3-2-4-9-21/h2-18H,19H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b26-15-
• InChIKey: FGLJTJJSVONVSO-YSMPRRRNSA-N
• XLogP: 5.84
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19320772) is N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4cccnc4)NC(=O)c4ccccc4)c3)sc2c1.

What is the InChIKey of N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is FGLJTJJSVONVSO-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H25N5O4S2/c1-40-23-12-13-25-27(17-23)42-31(35-25)36-28(37)19-41-24-11-5-10-22(16-24)33-30(39)26(15-20-7-6-14-32-18-20)34-29(38)21-8-3-2-4-9-21/h2-18H,19H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b26-15-.

What are the key properties of N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 595.71 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).