N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C36H27N5O3S2 — CID 19714921

About N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19714921) has the molecular formula C36H27N5O3S2 and a molecular weight of 641.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19714921
• Molecular Formula: C36H27N5O3S2
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.16
• IUPAC Name: N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H27N5O3S2/c42-33(26-13-5-2-6-14-26)39-30(22-24-10-9-21-37-23-24)34(43)38-27-17-19-28(20-18-27)45-32(25-11-3-1-4-12-25)35(44)41-36-40-29-15-7-8-16-31(29)46-36/h1-23,32H,(H,38,43)(H,39,42)(H,40,41,44)/b30-22-
• InChIKey: BIIPBNHKLYVLKQ-SWKFRHMKSA-N
• XLogP: 7.57
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	7.57
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-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19714921) is N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is BIIPBNHKLYVLKQ-SWKFRHMKSA-N. The full InChI is InChI=1S/C36H27N5O3S2/c42-33(26-13-5-2-6-14-26)39-30(22-24-10-9-21-37-23-24)34(43)38-27-17-19-28(20-18-27)45-32(25-11-3-1-4-12-25)35(44)41-36-40-29-15-7-8-16-31(29)46-36/h1-23,32H,(H,38,43)(H,39,42)(H,40,41,44)/b30-22-.

What are the key properties of N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 641.78 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).