6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one

C16H8BrNO2S2 — CID 3430879

IUPAC6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H8BrNO2S2/c17-10-3-4-13-9(6-10)7-11(16(19)20-13)15-18-12(8-22-15)14-2-1-5-21-14/h1-8H
InChIKeyJVAOSTDCUIHOQZ-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.41
Rot. Bonds2

About 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one

6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one (PubChem CID 3430879) has the molecular formula C16H8BrNO2S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
PubChem CID3430879
Molecular FormulaC16H8BrNO2S2
Molecular Weight390.28 g/mol
Exact Mass388.92
IUPAC Name6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H8BrNO2S2/c17-10-3-4-13-9(6-10)7-11(16(19)20-13)15-18-12(8-22-15)14-2-1-5-21-14/h1-8H
InChIKeyJVAOSTDCUIHOQZ-UHFFFAOYSA-N
XLogP5.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one?
The IUPAC name of 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one (CID 3430879) is 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one?
The canonical SMILES for 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nc(-c2cccs2)cs1.
What is the InChIKey of 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one?
The InChIKey is JVAOSTDCUIHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO2S2/c17-10-3-4-13-9(6-10)7-11(16(19)20-13)15-18-12(8-22-15)14-2-1-5-21-14/h1-8H.
What are the key properties of 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one?
6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one has a molecular weight of 390.28 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one is sourced from PubChem (CID 3430879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).