3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C24H17N3OS — CID 3728220

IUPAC3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCC(=O)c1cccc(NC=C(C#N)c2nc(-c3cccc4ccccc34)cs2)c1
InChIInChI=1S/C24H17N3OS/c1-16(28)18-8-4-9-20(12-18)26-14-19(13-25)24-27-23(15-29-24)22-11-5-7-17-6-2-3-10-21(17)22/h2-12,14-15,26H,1H3
InChIKeyUUGOQZOQGWHCCL-UHFFFAOYSA-N
MW395.49 g/mol
LogP6.14
Rot. Bonds5

About 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3728220) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3728220
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCC(=O)c1cccc(NC=C(C#N)c2nc(-c3cccc4ccccc34)cs2)c1
InChIInChI=1S/C24H17N3OS/c1-16(28)18-8-4-9-20(12-18)26-14-19(13-25)24-27-23(15-29-24)22-11-5-7-17-6-2-3-10-21(17)22/h2-12,14-15,26H,1H3
InChIKeyUUGOQZOQGWHCCL-UHFFFAOYSA-N
XLogP6.14
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 56.14
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

3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4202223
3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3816367
methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029909
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile
CID 2953831
[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
CID 3772890
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
(E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6230489
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3844383
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3728220) is 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CC(=O)c1cccc(NC=C(C#N)c2nc(-c3cccc4ccccc34)cs2)c1.
What is the InChIKey of 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is UUGOQZOQGWHCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c1-16(28)18-8-4-9-20(12-18)26-14-19(13-25)24-27-23(15-29-24)22-11-5-7-17-6-2-3-10-21(17)22/h2-12,14-15,26H,1H3.
What are the key properties of 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 395.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3728220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).