3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid

C12H13N3O4S2 — CID 107641494

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
SMILESCCc1nnc(NS(=O)(=O)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H13N3O4S2/c1-2-10-13-14-12(20-10)15-21(18,19)7-8-4-3-5-9(6-8)11(16)17/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWDBMAQGURPPRDE-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.74
Rot. Bonds6

About 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid (PubChem CID 107641494) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
PubChem CID107641494
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
SMILESCCc1nnc(NS(=O)(=O)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H13N3O4S2/c1-2-10-13-14-12(20-10)15-21(18,19)7-8-4-3-5-9(6-8)11(16)17/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWDBMAQGURPPRDE-UHFFFAOYSA-N
XLogP1.74
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]acetic acid
CID 107641511
4-chloro-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoic acid
CID 107641501
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
N-(5-ethyl-1,3,4-thiadiazol-2-yl)ethanesulfonamide
CID 4165418
3-[(2-methyl-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 79042788
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
CID 116812710
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
1-(3-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 100683139
3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 83165567
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid (CID 107641494) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid is CCc1nnc(NS(=O)(=O)Cc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is WDBMAQGURPPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-2-10-13-14-12(20-10)15-21(18,19)7-8-4-3-5-9(6-8)11(16)17/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 327.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 107641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).