(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H18BrN3OS — CID 6002891

IUPAC(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3C)n2)cc1
InChIInChI=1S/C21H18BrN3OS/c1-3-26-18-7-4-15(5-8-18)20-13-27-21(25-20)16(11-23)12-24-19-9-6-17(22)10-14(19)2/h4-10,12-13,24H,3H2,1-2H3/b16-12+
InChIKeyVLORNSCRQCLXEE-FOWTUZBSSA-N
MW440.37 g/mol
LogP6.26
Rot. Bonds6

About (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6002891) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6002891
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3C)n2)cc1
InChIInChI=1S/C21H18BrN3OS/c1-3-26-18-7-4-15(5-8-18)20-13-27-21(25-20)16(11-23)12-24-19-9-6-17(22)10-14(19)2/h4-10,12-13,24H,3H2,1-2H3/b16-12+
InChIKeyVLORNSCRQCLXEE-FOWTUZBSSA-N
XLogP6.26
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile with MolForge

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Related Compounds

(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4048664
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 3787387

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6002891) is (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3C)n2)cc1.
What is the InChIKey of (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is VLORNSCRQCLXEE-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-3-26-18-7-4-15(5-8-18)20-13-27-21(25-20)16(11-23)12-24-19-9-6-17(22)10-14(19)2/h4-10,12-13,24H,3H2,1-2H3/b16-12+.
What are the key properties of (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 440.37 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6002891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).