4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid

C11H9N3O3S — CID 62033869

IUPAC4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2csnn2)cc1
InChIInChI=1S/C11H9N3O3S/c15-10(9-6-18-14-13-9)12-5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,12,15)(H,16,17)
InChIKeyYPCJWRMMSRSDRS-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.17
Rot. Bonds4

About 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid

4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid (PubChem CID 62033869) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
PubChem CID62033869
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2csnn2)cc1
InChIInChI=1S/C11H9N3O3S/c15-10(9-6-18-14-13-9)12-5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,12,15)(H,16,17)
InChIKeyYPCJWRMMSRSDRS-UHFFFAOYSA-N
XLogP1.17
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
CID 73254131
4-(benzamidomethyl)benzoic acid
CID 10879683
N-(1H-pyrazol-4-ylmethyl)thiadiazole-4-carboxamide
CID 65215949
N-[(5-bromothiophen-3-yl)methyl]thiadiazole-4-carboxamide
CID 47329110
4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
CID 65214077
4-[[(5-fluoropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 104638128
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-[[3-(pyridine-2-carbonylamino)phenyl]methyl]thiadiazole-4-carboxamide
CID 166190967
2-hydroxy-2-methyl-3-(thiadiazole-4-carbonylamino)propanoic acid
CID 66174400
3-chloro-4-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214609
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
5-(thiadiazole-4-carbonylamino)benzene-1,3-dicarboxylic acid
CID 65214706

Frequently Asked Questions

What is the IUPAC name of 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid (CID 62033869) is 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2csnn2)cc1.
What is the InChIKey of 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid?
The InChIKey is YPCJWRMMSRSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-10(9-6-18-14-13-9)12-5-7-1-3-8(4-2-7)11(16)17/h1-4,6H,5H2,(H,12,15)(H,16,17).
What are the key properties of 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid?
4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid has a molecular weight of 263.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 62033869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).