2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile

C18H10BrCl2N3S — CID 3836115

IUPAC2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(Cl)c1Cl)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H10BrCl2N3S/c19-13-4-1-3-11(7-13)16-10-25-18(24-16)12(8-22)9-23-15-6-2-5-14(20)17(15)21/h1-7,9-10,23H
InChIKeyZTELQGWSOGFNFC-UHFFFAOYSA-N
MW451.18 g/mol
LogP6.86
Rot. Bonds4

About 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile (PubChem CID 3836115) has the molecular formula C18H10BrCl2N3S and a molecular weight of 451.18 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
PubChem CID3836115
Molecular FormulaC18H10BrCl2N3S
Molecular Weight451.18 g/mol
Exact Mass448.92
IUPAC Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(Cl)c1Cl)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H10BrCl2N3S/c19-13-4-1-3-11(7-13)16-10-25-18(24-16)12(8-22)9-23-15-6-2-5-14(20)17(15)21/h1-7,9-10,23H
InChIKeyZTELQGWSOGFNFC-UHFFFAOYSA-N
XLogP6.86
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.18
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 3843587
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 3769740
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698
dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate
CID 1393138
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile (CID 3836115) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile is N#CC(=CNc1cccc(Cl)c1Cl)c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile?
The InChIKey is ZTELQGWSOGFNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl2N3S/c19-13-4-1-3-11(7-13)16-10-25-18(24-16)12(8-22)9-23-15-6-2-5-14(20)17(15)21/h1-7,9-10,23H.
What are the key properties of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile?
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile has a molecular weight of 451.18 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile is sourced from PubChem (CID 3836115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).