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

C21H19N3O2S — CID 2253269

IUPAC(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-18-9-7-15(8-10-18)20-14-27-21(24-20)16(12-22)13-23-17-5-4-6-19(11-17)25-2/h4-11,13-14,23H,3H2,1-2H3/b16-13+
InChIKeyNWEXTFSUIPVJQK-DTQAZKPQSA-N
MW377.47 g/mol
LogP5.19
Rot. Bonds7

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

(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (PubChem CID 2253269) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
PubChem CID2253269
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-18-9-7-15(8-10-18)20-14-27-21(24-20)16(12-22)13-23-17-5-4-6-19(11-17)25-2/h4-11,13-14,23H,3H2,1-2H3/b16-13+
InChIKeyNWEXTFSUIPVJQK-DTQAZKPQSA-N
XLogP5.19
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7087874
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
CID 3787387
(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
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (CID 2253269) is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(OC)c3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The InChIKey is NWEXTFSUIPVJQK-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-26-18-9-7-15(8-10-18)20-14-27-21(24-20)16(12-22)13-23-17-5-4-6-19(11-17)25-2/h4-11,13-14,23H,3H2,1-2H3/b16-13+.
What are the key properties of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile has a molecular weight of 377.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 2253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).