2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile

C20H15Cl2N3S — CID 3361406

IUPAC2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
SMILESCCc1ccccc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C20H15Cl2N3S/c1-2-13-5-3-4-6-18(13)24-11-14(10-23)20-25-19(12-26-20)16-8-7-15(21)9-17(16)22/h3-9,11-12,24H,2H2,1H3
InChIKeyLAIWOTHRLXTQTD-UHFFFAOYSA-N
MW400.33 g/mol
LogP6.66
Rot. Bonds5

About 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile

2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile (PubChem CID 3361406) has the molecular formula C20H15Cl2N3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
PubChem CID3361406
Molecular FormulaC20H15Cl2N3S
Molecular Weight400.33 g/mol
Exact Mass399.04
IUPAC Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
SMILESCCc1ccccc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C20H15Cl2N3S/c1-2-13-5-3-4-6-18(13)24-11-14(10-23)20-25-19(12-26-20)16-8-7-15(21)9-17(16)22/h3-9,11-12,24H,2H2,1H3
InChIKeyLAIWOTHRLXTQTD-UHFFFAOYSA-N
XLogP6.66
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 56.66
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

3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 98102638
3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3279116
3-(2,5-dichloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358410
3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3816367
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4671390
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
CID 5335424
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7372709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile (CID 3361406) is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile is CCc1ccccc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The InChIKey is LAIWOTHRLXTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3S/c1-2-13-5-3-4-6-18(13)24-11-14(10-23)20-25-19(12-26-20)16-8-7-15(21)9-17(16)22/h3-9,11-12,24H,2H2,1H3.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile has a molecular weight of 400.33 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 3361406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).