N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide

C30H22Cl2N6O2S — CID 19300329

About N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 19300329) has the molecular formula C30H22Cl2N6O2S and a molecular weight of 601.52 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300329
• Molecular Formula: C30H22Cl2N6O2S
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCc2nnnn2-c2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22Cl2N6O2S/c31-25-16-7-11-21(28(25)32)17-26(34-29(39)20-9-3-1-4-10-20)30(40)33-22-12-8-15-24(18-22)41-19-27-35-36-37-38(27)23-13-5-2-6-14-23/h1-18H,19H2,(H,33,40)(H,34,39)/b26-17+
• InChIKey: FFBDILLZEAZGPS-YZSQISJMSA-N
• XLogP: 6.67
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
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-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide (CID 19300329) is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCc2nnnn2-c2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?

The InChIKey is FFBDILLZEAZGPS-YZSQISJMSA-N. The full InChI is InChI=1S/C30H22Cl2N6O2S/c31-25-16-7-11-21(28(25)32)17-26(34-29(39)20-9-3-1-4-10-20)30(40)33-22-12-8-15-24(18-22)41-19-27-35-36-37-38(27)23-13-5-2-6-14-23/h1-18H,19H2,(H,33,40)(H,34,39)/b26-17+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 601.52 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).