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

C27H21BrN4O3S2 — CID 19321413

IUPACN-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)Nc1nccs1
InChIInChI=1S/C27H21BrN4O3S2/c28-20-9-4-6-18(14-20)15-23(31-25(34)19-7-2-1-3-8-19)26(35)30-21-10-5-11-22(16-21)37-17-24(33)32-27-29-12-13-36-27/h1-16H,17H2,(H,30,35)(H,31,34)(H,29,32,33)/b23-15+
InChIKeyCOSNXIJUFSJCQP-HZHRSRAPSA-N
MW593.53 g/mol
LogP6.05
Rot. Bonds9

About 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

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 (PubChem CID 19321413) has the molecular formula C27H21BrN4O3S2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19321413
Molecular FormulaC27H21BrN4O3S2
Molecular Weight593.53 g/mol
Exact Mass592.02
IUPAC NameN-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)Nc1nccs1
InChIInChI=1S/C27H21BrN4O3S2/c28-20-9-4-6-18(14-20)15-23(31-25(34)19-7-2-1-3-8-19)26(35)30-21-10-5-11-22(16-21)37-17-24(33)32-27-29-12-13-36-27/h1-16H,17H2,(H,30,35)(H,31,34)(H,29,32,33)/b23-15+
InChIKeyCOSNXIJUFSJCQP-HZHRSRAPSA-N
XLogP6.05
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19314888
ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19321412
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314901
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314902
N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19304466
N-[(Z)-1-(3-bromophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301908
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)Nc1nccs1.
What is the InChIKey of 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?
The InChIKey is COSNXIJUFSJCQP-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H21BrN4O3S2/c28-20-9-4-6-18(14-20)15-23(31-25(34)19-7-2-1-3-8-19)26(35)30-21-10-5-11-22(16-21)37-17-24(33)32-27-29-12-13-36-27/h1-16H,17H2,(H,30,35)(H,31,34)(H,29,32,33)/b23-15+.
What are the key properties of 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?
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 has a molecular weight of 593.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19321413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).