2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

C11H10N4O3S — CID 62948243

IUPAC2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESCc1c(NC(=O)Nc2nncs2)cccc1C(=O)O
InChIInChI=1S/C11H10N4O3S/c1-6-7(9(16)17)3-2-4-8(6)13-10(18)14-11-15-12-5-19-11/h2-5H,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyHIAMFBLPJRPUDJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.19
Rot. Bonds3

About 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (PubChem CID 62948243) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
PubChem CID62948243
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESCc1c(NC(=O)Nc2nncs2)cccc1C(=O)O
InChIInChI=1S/C11H10N4O3S/c1-6-7(9(16)17)3-2-4-8(6)13-10(18)14-11-15-12-5-19-11/h2-5H,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyHIAMFBLPJRPUDJ-UHFFFAOYSA-N
XLogP2.19
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
CID 62948769
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447864
1-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-yl)urea
CID 770809
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 63112729
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 61193058
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (CID 62948243) is 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is Cc1c(NC(=O)Nc2nncs2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The InChIKey is HIAMFBLPJRPUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-6-7(9(16)17)3-2-4-8(6)13-10(18)14-11-15-12-5-19-11/h2-5H,1H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62948243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).