3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H15N3O2S — CID 3844383

IUPAC3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1ccc2ccccc2c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C25H15N3O2S/c26-13-19(14-27-20-10-9-16-5-1-2-6-17(16)11-20)24-28-22(15-31-24)21-12-18-7-3-4-8-23(18)30-25(21)29/h1-12,14-15,27H
InChIKeyAATRYOUTOXHIRO-UHFFFAOYSA-N
MW421.48 g/mol
LogP6.05
Rot. Bonds4

About 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3844383) has the molecular formula C25H15N3O2S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3844383
Molecular FormulaC25H15N3O2S
Molecular Weight421.48 g/mol
Exact Mass421.09
IUPAC Name3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1ccc2ccccc2c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C25H15N3O2S/c26-13-19(14-27-20-10-9-16-5-1-2-6-17(16)11-20)24-28-22(15-31-24)21-12-18-7-3-4-8-23(18)30-25(21)29/h1-12,14-15,27H
InChIKeyAATRYOUTOXHIRO-UHFFFAOYSA-N
XLogP6.05
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352017
3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3777909
3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5144333
3-(2,5-dichloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358410
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2833713
3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 53451720
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712
methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029909
N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide
CID 1417376
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3844383) is 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1ccc2ccccc2c1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is AATRYOUTOXHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O2S/c26-13-19(14-27-20-10-9-16-5-1-2-6-17(16)11-20)24-28-22(15-31-24)21-12-18-7-3-4-8-23(18)30-25(21)29/h1-12,14-15,27H.
What are the key properties of 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 421.48 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3844383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).