N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

C20H14Cl2N4OS — CID 1352481

IUPACN-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H14Cl2N4OS/c1-12(27)25-16-5-3-15(4-6-16)24-10-14(9-23)20-26-19(11-28-20)13-2-7-17(21)18(22)8-13/h2-8,10-11,24H,1H3,(H,25,27)/b14-10+
InChIKeyIXGHOGPRSVPUER-GXDHUFHOSA-N
MW429.33 g/mol
LogP6.05
Rot. Bonds5

About N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (PubChem CID 1352481) has the molecular formula C20H14Cl2N4OS and a molecular weight of 429.33 g/mol. Its IUPAC name is N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
PubChem CID1352481
Molecular FormulaC20H14Cl2N4OS
Molecular Weight429.33 g/mol
Exact Mass428.03
IUPAC NameN-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H14Cl2N4OS/c1-12(27)25-16-5-3-15(4-6-16)24-10-14(9-23)20-26-19(11-28-20)13-2-7-17(21)18(22)8-13/h2-8,10-11,24H,1H3,(H,25,27)/b14-10+
InChIKeyIXGHOGPRSVPUER-GXDHUFHOSA-N
XLogP6.05
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 56.05
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
N-[4-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 5335498
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3473096
(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 6080150
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 3642538
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
N-[4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]phenyl]acetamide
CID 52747125
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (CID 1352481) is N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The InChIKey is IXGHOGPRSVPUER-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS/c1-12(27)25-16-5-3-15(4-6-16)24-10-14(9-23)20-26-19(11-28-20)13-2-7-17(21)18(22)8-13/h2-8,10-11,24H,1H3,(H,25,27)/b14-10+.
What are the key properties of N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide has a molecular weight of 429.33 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 1352481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).