6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one

C13H10BrNO2S — CID 114674271

IUPAC6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCc1nc(C2CC(=O)c3cc(Br)ccc3O2)cs1
InChIInChI=1S/C13H10BrNO2S/c1-7-15-10(6-18-7)13-5-11(16)9-4-8(14)2-3-12(9)17-13/h2-4,6,13H,5H2,1H3
InChIKeyCQZQMOQRNXUEJS-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.92
Rot. Bonds1

About 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one

6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 114674271) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one
PubChem CID114674271
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCc1nc(C2CC(=O)c3cc(Br)ccc3O2)cs1
InChIInChI=1S/C13H10BrNO2S/c1-7-15-10(6-18-7)13-5-11(16)9-4-8(14)2-3-12(9)17-13/h2-4,6,13H,5H2,1H3
InChIKeyCQZQMOQRNXUEJS-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one (CID 114674271) is 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one is Cc1nc(C2CC(=O)c3cc(Br)ccc3O2)cs1.
What is the InChIKey of 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one?
The InChIKey is CQZQMOQRNXUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-7-15-10(6-18-7)13-5-11(16)9-4-8(14)2-3-12(9)17-13/h2-4,6,13H,5H2,1H3.
What are the key properties of 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one?
6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 324.20 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114674271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).