6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

C13H7BrN2O3S — CID 3123868

IUPAC6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESO=C(Nc1nccs1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H7BrN2O3S/c14-8-1-2-10-7(5-8)6-9(12(18)19-10)11(17)16-13-15-3-4-20-13/h1-6H,(H,15,16,17)
InChIKeyVPUKXWHHQMPPPP-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.26
Rot. Bonds2

About 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (PubChem CID 3123868) has the molecular formula C13H7BrN2O3S and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
PubChem CID3123868
Molecular FormulaC13H7BrN2O3S
Molecular Weight351.18 g/mol
Exact Mass349.94
IUPAC Name6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESO=C(Nc1nccs1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H7BrN2O3S/c14-8-1-2-10-7(5-8)6-9(12(18)19-10)11(17)16-13-15-3-4-20-13/h1-6H,(H,15,16,17)
InChIKeyVPUKXWHHQMPPPP-UHFFFAOYSA-N
XLogP3.26
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (CID 3123868) is 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is O=C(Nc1nccs1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The InChIKey is VPUKXWHHQMPPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3S/c14-8-1-2-10-7(5-8)6-9(12(18)19-10)11(17)16-13-15-3-4-20-13/h1-6H,(H,15,16,17).
What are the key properties of 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide has a molecular weight of 351.18 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 3123868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).