6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one

C20H14BrNO2S — CID 5216416

IUPAC6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1
InChIInChI=1S/C20H14BrNO2S/c1-2-12-3-5-13(6-4-12)17-11-25-19(22-17)16-10-14-9-15(21)7-8-18(14)24-20(16)23/h3-11H,2H2,1H3
InChIKeyHKEITRZAGKTCEG-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.91
Rot. Bonds3

About 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one

6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 5216416) has the molecular formula C20H14BrNO2S and a molecular weight of 412.31 g/mol. Its IUPAC name is 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID5216416
Molecular FormulaC20H14BrNO2S
Molecular Weight412.31 g/mol
Exact Mass410.99
IUPAC Name6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1
InChIInChI=1S/C20H14BrNO2S/c1-2-12-3-5-13(6-4-12)17-11-25-19(22-17)16-10-14-9-15(21)7-8-18(14)24-20(16)23/h3-11H,2H2,1H3
InChIKeyHKEITRZAGKTCEG-UHFFFAOYSA-N
XLogP5.91
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 5216416) is 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one is CCc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1.
What is the InChIKey of 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is HKEITRZAGKTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO2S/c1-2-12-3-5-13(6-4-12)17-11-25-19(22-17)16-10-14-9-15(21)7-8-18(14)24-20(16)23/h3-11H,2H2,1H3.
What are the key properties of 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 412.31 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 5216416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).