3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide

C19H13BrClN3O2S — CID 25424767

IUPAC3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1nccs1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H13BrClN3O2S/c20-14-3-1-2-13(11-14)17(25)23-16(10-12-4-6-15(21)7-5-12)18(26)24-19-22-8-9-27-19/h1-11H,(H,23,25)(H,22,24,26)/b16-10-
InChIKeyMUURZHXPAJDIKG-YBEGLDIGSA-N
MW462.76 g/mol
LogP4.97
Rot. Bonds5

About 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide

3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide (PubChem CID 25424767) has the molecular formula C19H13BrClN3O2S and a molecular weight of 462.76 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
PubChem CID25424767
Molecular FormulaC19H13BrClN3O2S
Molecular Weight462.76 g/mol
Exact Mass460.96
IUPAC Name3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1nccs1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H13BrClN3O2S/c20-14-3-1-2-13(11-14)17(25)23-16(10-12-4-6-15(21)7-5-12)18(26)24-19-22-8-9-27-19/h1-11H,(H,23,25)(H,22,24,26)/b16-10-
InChIKeyMUURZHXPAJDIKG-YBEGLDIGSA-N
XLogP4.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.76
LogP ≤ 54.97
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

3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
CID 25424854
N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321413
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321503
(Z)-3-(4-chlorophenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 25423527
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45068955
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6109314
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320333
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19318875
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-3-(3-chloro-5-methylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 53329742

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide (CID 25424767) is 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide is O=C(Nc1nccs1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The InChIKey is MUURZHXPAJDIKG-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H13BrClN3O2S/c20-14-3-1-2-13(11-14)17(25)23-16(10-12-4-6-15(21)7-5-12)18(26)24-19-22-8-9-27-19/h1-11H,(H,23,25)(H,22,24,26)/b16-10-.
What are the key properties of 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide has a molecular weight of 462.76 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 25424767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).