4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid

C12H11NO5S2 — CID 43664542

IUPAC4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Cc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H11NO5S2/c1-18-9-3-2-4-10(5-9)20(16,17)7-8-6-19-11(13-8)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyJHWFXDDYUHRWHN-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.82
Rot. Bonds5

About 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid

4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664542) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664542
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Cc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H11NO5S2/c1-18-9-3-2-4-10(5-9)20(16,17)7-8-6-19-11(13-8)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyJHWFXDDYUHRWHN-UHFFFAOYSA-N
XLogP1.82
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903815
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
2-[[(3-methoxyphenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81264880
2-[2-[(3-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 81264697
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
[6-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211537
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62771748

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid (CID 43664542) is 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid is COc1cccc(S(=O)(=O)Cc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JHWFXDDYUHRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c1-18-9-3-2-4-10(5-9)20(16,17)7-8-6-19-11(13-8)12(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).