1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone

C12H12NO2S+ — CID 151263787

IUPAC1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone
SMILESCOc1cccc(C(=O)Cc2[nH+]ccs2)c1
InChIInChI=1S/C12H11NO2S/c1-15-10-4-2-3-9(7-10)11(14)8-12-13-5-6-16-12/h2-7H,8H2,1H3/p+1
InChIKeyNUXARTVCVXWUCV-UHFFFAOYSA-O
MW234.30 g/mol
LogP2.00
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone

1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone (PubChem CID 151263787) has the molecular formula C12H12NO2S+ and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone
PubChem CID151263787
Molecular FormulaC12H12NO2S+
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone
SMILESCOc1cccc(C(=O)Cc2[nH+]ccs2)c1
InChIInChI=1S/C12H11NO2S/c1-15-10-4-2-3-9(7-10)11(14)8-12-13-5-6-16-12/h2-7H,8H2,1H3/p+1
InChIKeyNUXARTVCVXWUCV-UHFFFAOYSA-O
XLogP2.00
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3-fluorophenyl)-1-(3-methoxyphenyl)ethanone
CID 60797583
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
2-[2-(aminomethyl)phenyl]-1-(3-methoxyphenyl)ethanone
CID 116595979
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
(3-ethylthiophen-2-yl)-(3-methoxyphenyl)methanone
CID 114962447
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-(ethylamino)-1-(3-methoxyphenyl)ethanone
CID 82101988

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone (CID 151263787) is 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone is COc1cccc(C(=O)Cc2[nH+]ccs2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone?
The InChIKey is NUXARTVCVXWUCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11NO2S/c1-15-10-4-2-3-9(7-10)11(14)8-12-13-5-6-16-12/h2-7H,8H2,1H3/p+1.
What are the key properties of 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone?
1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone has a molecular weight of 234.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(1,3-thiazol-3-ium-2-yl)ethanone is sourced from PubChem (CID 151263787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).