3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid

C16H20N2O4S2 — CID 138001360

IUPAC3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
SMILESCCC(C)(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1nc(C)cs1
InChIInChI=1S/C16H20N2O4S2/c1-4-16(3,15-17-11(2)9-23-15)18-24(21,22)10-12-6-5-7-13(8-12)14(19)20/h5-9,18H,4,10H2,1-3H3,(H,19,20)
InChIKeyWFXJKEFQRWROCA-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.89
Rot. Bonds7

About 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid

3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid (PubChem CID 138001360) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
PubChem CID138001360
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
SMILESCCC(C)(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1nc(C)cs1
InChIInChI=1S/C16H20N2O4S2/c1-4-16(3,15-17-11(2)9-23-15)18-24(21,22)10-12-6-5-7-13(8-12)14(19)20/h5-9,18H,4,10H2,1-3H3,(H,19,20)
InChIKeyWFXJKEFQRWROCA-UHFFFAOYSA-N
XLogP2.89
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid
CID 97328440
N-[3-[[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]methyl]phenyl]acetamide
CID 71986458
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]benzamide
CID 97025274
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
CID 63280975
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
2-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]-N-phenylacetamide
CID 95903901
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
CID 107641494
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 119892020
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
CID 116812710
1-[3-(methoxymethyl)phenyl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]urea
CID 95981814

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid (CID 138001360) is 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid is CCC(C)(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1nc(C)cs1.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid?
The InChIKey is WFXJKEFQRWROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-4-16(3,15-17-11(2)9-23-15)18-24(21,22)10-12-6-5-7-13(8-12)14(19)20/h5-9,18H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid?
3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid has a molecular weight of 368.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 138001360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).