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

C21H10Br2N2O2S — CID 6151764

IUPAC(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
InChIInChI=1S/C21H10Br2N2O2S/c22-15-3-1-12(2-4-15)7-14(10-24)20-25-18(11-28-20)17-9-13-8-16(23)5-6-19(13)27-21(17)26/h1-9,11H/b14-7+
InChIKeyGPCOWIQVZADRGS-VGOFMYFVSA-N
MW514.20 g/mol
LogP6.51
Rot. Bonds3

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

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile (PubChem CID 6151764) has the molecular formula C21H10Br2N2O2S and a molecular weight of 514.20 g/mol. Its IUPAC name is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
PubChem CID6151764
Molecular FormulaC21H10Br2N2O2S
Molecular Weight514.20 g/mol
Exact Mass511.88
IUPAC Name(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
InChIInChI=1S/C21H10Br2N2O2S/c22-15-3-1-12(2-4-15)7-14(10-24)20-25-18(11-28-20)17-9-13-8-16(23)5-6-19(13)27-21(17)26/h1-9,11H/b14-7+
InChIKeyGPCOWIQVZADRGS-VGOFMYFVSA-N
XLogP6.51
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.20
LogP ≤ 56.51
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)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile (CID 6151764) is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.
What is the InChIKey of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is GPCOWIQVZADRGS-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H10Br2N2O2S/c22-15-3-1-12(2-4-15)7-14(10-24)20-25-18(11-28-20)17-9-13-8-16(23)5-6-19(13)27-21(17)26/h1-9,11H/b14-7+.
What are the key properties of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 514.20 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 6151764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).