N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C28H22ClN3O4S — CID 22187950

IUPACN-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C28H22ClN3O4S/c29-23-10-4-5-11-24(23)31-26(33)18-37-22-14-12-20(13-15-22)30-28(35)25(17-21-9-6-16-36-21)32-27(34)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-17-
InChIKeyHYQFIMLUUOBFIP-UQQQWYQISA-N
MW532.02 g/mol
LogP6.07
Rot. Bonds9

About N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187950) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187950
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC NameN-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C28H22ClN3O4S/c29-23-10-4-5-11-24(23)31-26(33)18-37-22-14-12-20(13-15-22)30-28(35)25(17-21-9-6-16-36-21)32-27(34)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-17-
InChIKeyHYQFIMLUUOBFIP-UQQQWYQISA-N
XLogP6.07
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187988
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714607
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783498
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188370
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189420
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310854
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310881
N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 23101788
N-[(Z)-1-(furan-2-yl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310885
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187950) is N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccc1Cl.
What is the InChIKey of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HYQFIMLUUOBFIP-UQQQWYQISA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c29-23-10-4-5-11-24(23)31-26(33)18-37-22-14-12-20(13-15-22)30-28(35)25(17-21-9-6-16-36-21)32-27(34)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-17-.
What are the key properties of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 532.02 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).