(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H16BrN3OS — CID 27559043

IUPAC(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H16BrN3OS/c1-2-25-18-9-3-14(4-10-18)19-13-26-20(24-19)15(11-22)12-23-17-7-5-16(21)6-8-17/h3-10,12-13,23H,2H2,1H3/b15-12-
InChIKeyWTZOTIDGRPPANX-QINSGFPZSA-N
MW426.34 g/mol
LogP5.95
Rot. Bonds6

About (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 27559043) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID27559043
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H16BrN3OS/c1-2-25-18-9-3-14(4-10-18)19-13-26-20(24-19)15(11-22)12-23-17-7-5-16(21)6-8-17/h3-10,12-13,23H,2H2,1H3/b15-12-
InChIKeyWTZOTIDGRPPANX-QINSGFPZSA-N
XLogP5.95
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6002891
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 3787387
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
(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
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 4293025
3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352029
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 27559043) is (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is WTZOTIDGRPPANX-QINSGFPZSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c1-2-25-18-9-3-14(4-10-18)19-13-26-20(24-19)15(11-22)12-23-17-7-5-16(21)6-8-17/h3-10,12-13,23H,2H2,1H3/b15-12-.
What are the key properties of (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 426.34 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 27559043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).