N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H25N5O5S — CID 19713676

About N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713676) has the molecular formula C30H25N5O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19713676
• Molecular Formula: C30H25N5O5S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C30H25N5O5S/c1-20(28(36)34-27-13-7-8-18-31-27)41-24-16-14-23(15-17-24)32-30(38)25(33-29(37)21-9-3-2-4-10-21)19-22-11-5-6-12-26(22)35(39)40/h2-20H,1H3,(H,32,38)(H,33,37)(H,31,34,36)/b25-19-
• InChIKey: KZEGTAFMTHFMOI-PLRJNAJWSA-N
• XLogP: 5.52
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713676) is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccn1.

What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is KZEGTAFMTHFMOI-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H25N5O5S/c1-20(28(36)34-27-13-7-8-18-31-27)41-24-16-14-23(15-17-24)32-30(38)25(33-29(37)21-9-3-2-4-10-21)19-22-11-5-6-12-26(22)35(39)40/h2-20H,1H3,(H,32,38)(H,33,37)(H,31,34,36)/b25-19-.

What are the key properties of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 567.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).