1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one

C13H12BrNO2S — CID 118609224

IUPAC1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
SMILESCCC(=O)c1sc(-c2cccc(Br)c2)nc1OC
InChIInChI=1S/C13H12BrNO2S/c1-3-10(16)11-12(17-2)15-13(18-11)8-5-4-6-9(14)7-8/h4-7H,3H2,1-2H3
InChIKeyNVYBSKAFSZVRCK-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.17
Rot. Bonds4

About 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one

1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one (PubChem CID 118609224) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
PubChem CID118609224
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
SMILESCCC(=O)c1sc(-c2cccc(Br)c2)nc1OC
InChIInChI=1S/C13H12BrNO2S/c1-3-10(16)11-12(17-2)15-13(18-11)8-5-4-6-9(14)7-8/h4-7H,3H2,1-2H3
InChIKeyNVYBSKAFSZVRCK-UHFFFAOYSA-N
XLogP4.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one (CID 118609224) is 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one is CCC(=O)c1sc(-c2cccc(Br)c2)nc1OC.
What is the InChIKey of 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is NVYBSKAFSZVRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-3-10(16)11-12(17-2)15-13(18-11)8-5-4-6-9(14)7-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one?
1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 326.22 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 118609224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).