(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile

C21H10BrFN2O2S — CID 18558342

IUPAC(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
InChIInChI=1S/C21H10BrFN2O2S/c22-15-3-6-19-13(8-15)9-17(21(26)27-19)18-11-28-20(25-18)14(10-24)7-12-1-4-16(23)5-2-12/h1-9,11H/b14-7-
InChIKeyZOIFESODWBGLFD-AUWJEWJLSA-N
MW453.29 g/mol
LogP5.88
Rot. Bonds3

About (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile

(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 18558342) has the molecular formula C21H10BrFN2O2S and a molecular weight of 453.29 g/mol. Its IUPAC name is (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID18558342
Molecular FormulaC21H10BrFN2O2S
Molecular Weight453.29 g/mol
Exact Mass451.96
IUPAC Name(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
InChIInChI=1S/C21H10BrFN2O2S/c22-15-3-6-19-13(8-15)9-17(21(26)27-19)18-11-28-20(25-18)14(10-24)7-12-1-4-16(23)5-2-12/h1-9,11H/b14-7-
InChIKeyZOIFESODWBGLFD-AUWJEWJLSA-N
XLogP5.88
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.88
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 (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile (CID 18558342) is (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(F)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.
What is the InChIKey of (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is ZOIFESODWBGLFD-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H10BrFN2O2S/c22-15-3-6-19-13(8-15)9-17(21(26)27-19)18-11-28-20(25-18)14(10-24)7-12-1-4-16(23)5-2-12/h1-9,11H/b14-7-.
What are the key properties of (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile?
(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 453.29 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 18558342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).