3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one

C12H6Br2N2O2S — CID 1034629

IUPAC3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one
SMILESNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1
InChIInChI=1S/C12H6Br2N2O2S/c13-6-1-5-2-7(9-4-19-12(15)16-9)11(17)18-10(5)8(14)3-6/h1-4H,(H2,15,16)
InChIKeyZUMCLNMHFVMOBC-UHFFFAOYSA-N
MW402.07 g/mol
LogP4.02
Rot. Bonds1

About 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one

3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one (PubChem CID 1034629) has the molecular formula C12H6Br2N2O2S and a molecular weight of 402.07 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one
PubChem CID1034629
Molecular FormulaC12H6Br2N2O2S
Molecular Weight402.07 g/mol
Exact Mass399.85
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one
SMILESNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1
InChIInChI=1S/C12H6Br2N2O2S/c13-6-1-5-2-7(9-4-19-12(15)16-9)11(17)18-10(5)8(14)3-6/h1-4H,(H2,15,16)
InChIKeyZUMCLNMHFVMOBC-UHFFFAOYSA-N
XLogP4.02
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one (CID 1034629) is 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one is Nc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one?
The InChIKey is ZUMCLNMHFVMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N2O2S/c13-6-1-5-2-7(9-4-19-12(15)16-9)11(17)18-10(5)8(14)3-6/h1-4H,(H2,15,16).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one?
3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one has a molecular weight of 402.07 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one is sourced from PubChem (CID 1034629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).