(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile

C21H12Cl2N4S — CID 6080150

IUPAC(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc2ncccc2c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H12Cl2N4S/c22-17-5-3-14(9-18(17)23)20-12-28-21(27-20)15(10-24)11-26-16-4-6-19-13(8-16)2-1-7-25-19/h1-9,11-12,26H/b15-11+
InChIKeyAJSMUWXZRYSWPX-RVDMUPIBSA-N
MW423.33 g/mol
LogP6.64
Rot. Bonds4

About (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile

(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile (PubChem CID 6080150) has the molecular formula C21H12Cl2N4S and a molecular weight of 423.33 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
PubChem CID6080150
Molecular FormulaC21H12Cl2N4S
Molecular Weight423.33 g/mol
Exact Mass422.02
IUPAC Name(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc2ncccc2c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H12Cl2N4S/c22-17-5-3-14(9-18(17)23)20-12-28-21(27-20)15(10-24)11-26-16-4-6-19-13(8-16)2-1-7-25-19/h1-9,11-12,26H/b15-11+
InChIKeyAJSMUWXZRYSWPX-RVDMUPIBSA-N
XLogP6.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 56.64
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

2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 1389538
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 3642538
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
CID 2840632

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile (CID 6080150) is (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ccc2ncccc2c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile?
The InChIKey is AJSMUWXZRYSWPX-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H12Cl2N4S/c22-17-5-3-14(9-18(17)23)20-12-28-21(27-20)15(10-24)11-26-16-4-6-19-13(8-16)2-1-7-25-19/h1-9,11-12,26H/b15-11+.
What are the key properties of (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile?
(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile has a molecular weight of 423.33 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile is sourced from PubChem (CID 6080150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).