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

C20H16ClN3OS — CID 6284113

IUPAC(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClN3OS/c1-2-25-18-8-6-14(7-9-18)19-13-26-20(24-19)15(11-22)12-23-17-5-3-4-16(21)10-17/h3-10,12-13,23H,2H2,1H3/b15-12+
InChIKeySCMRBRWXPAWNGP-NTCAYCPXSA-N
MW381.89 g/mol
LogP5.84
Rot. Bonds6

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

(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6284113) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6284113
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClN3OS/c1-2-25-18-8-6-14(7-9-18)19-13-26-20(24-19)15(11-22)12-23-17-5-3-4-16(21)10-17/h3-10,12-13,23H,2H2,1H3/b15-12+
InChIKeySCMRBRWXPAWNGP-NTCAYCPXSA-N
XLogP5.84
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.84
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

(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7087874
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 3787387
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6284113) is (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is SCMRBRWXPAWNGP-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-2-25-18-8-6-14(7-9-18)19-13-26-20(24-19)15(11-22)12-23-17-5-3-4-16(21)10-17/h3-10,12-13,23H,2H2,1H3/b15-12+.
What are the key properties of (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 381.89 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6284113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).