(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H11ClN2O2S — CID 5469256

IUPAC(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H11ClN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+
InChIKeyJGSVYPQYYKAXJW-OQLLNIDSSA-N
MW390.85 g/mol
LogP5.63
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5469256) has the molecular formula C21H11ClN2O2S and a molecular weight of 390.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5469256
Molecular FormulaC21H11ClN2O2S
Molecular Weight390.85 g/mol
Exact Mass390.02
IUPAC Name(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H11ClN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+
InChIKeyJGSVYPQYYKAXJW-OQLLNIDSSA-N
XLogP5.63
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 55.63
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 (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5469256) is (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is JGSVYPQYYKAXJW-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H11ClN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 390.85 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5469256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).