N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

C20H19ClN2O4S — CID 6510340

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O4S/c21-16-8-6-14(7-9-16)12-18(23-19(24)15-4-2-1-3-5-15)20(25)22-17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25)(H,23,24)/b18-12-
InChIKeyLYDCBEQLEQDMED-PDGQHHTCSA-N
MW418.90 g/mol
LogP2.41
Rot. Bonds5

About N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6510340) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6510340
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O4S/c21-16-8-6-14(7-9-16)12-18(23-19(24)15-4-2-1-3-5-15)20(25)22-17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25)(H,23,24)/b18-12-
InChIKeyLYDCBEQLEQDMED-PDGQHHTCSA-N
XLogP2.41
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (CID 6510340) is N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LYDCBEQLEQDMED-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-16-8-6-14(7-9-16)12-18(23-19(24)15-4-2-1-3-5-15)20(25)22-17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25)(H,23,24)/b18-12-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 418.90 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6510340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).