2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

C19H14N2O2S — CID 717089

IUPAC2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H14N2O2S/c20-10-15(12-5-1-2-6-12)18-21-16(11-24-18)14-9-13-7-3-4-8-17(13)23-19(14)22/h3-4,7-9,11H,1-2,5-6H2
InChIKeyQYROMSWMJQHODQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.77
Rot. Bonds2

About 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 717089) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID717089
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H14N2O2S/c20-10-15(12-5-1-2-6-12)18-21-16(11-24-18)14-9-13-7-3-4-8-17(13)23-19(14)22/h3-4,7-9,11H,1-2,5-6H2
InChIKeyQYROMSWMJQHODQ-UHFFFAOYSA-N
XLogP4.77
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (CID 717089) is 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is QYROMSWMJQHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c20-10-15(12-5-1-2-6-12)18-21-16(11-24-18)14-9-13-7-3-4-8-17(13)23-19(14)22/h3-4,7-9,11H,1-2,5-6H2.
What are the key properties of 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 334.40 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 717089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).