2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

C19H10N2O2S2 — CID 2833713

IUPAC2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H10N2O2S2/c20-10-13(8-14-5-3-7-24-14)18-21-16(11-25-18)15-9-12-4-1-2-6-17(12)23-19(15)22/h1-9,11H
InChIKeyQNSRDOZUVVDZSF-UHFFFAOYSA-N
MW362.44 g/mol
LogP5.04
Rot. Bonds3

About 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 2833713) has the molecular formula C19H10N2O2S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
PubChem CID2833713
Molecular FormulaC19H10N2O2S2
Molecular Weight362.44 g/mol
Exact Mass362.02
IUPAC Name2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H10N2O2S2/c20-10-13(8-14-5-3-7-24-14)18-21-16(11-25-18)15-9-12-4-1-2-6-17(12)23-19(15)22/h1-9,11H
InChIKeyQNSRDOZUVVDZSF-UHFFFAOYSA-N
XLogP5.04
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
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-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
(E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864081
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3844383
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6085188
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2960171
[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 4638130
3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352017

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (CID 2833713) is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1cccs1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is QNSRDOZUVVDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O2S2/c20-10-13(8-14-5-3-7-24-14)18-21-16(11-25-18)15-9-12-4-1-2-6-17(12)23-19(15)22/h1-9,11H.
What are the key properties of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 362.44 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2833713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).