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

C12H13N3O3S — CID 57101439

IUPAC4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid
SMILESCCC1NN=C(NC(=O)c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C12H13N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-3-5-8(6-4-7)11(17)18/h3-6,9,14H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyWZRYCSAZGMGNLB-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.46
Rot. Bonds3

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

4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid (PubChem CID 57101439) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid
PubChem CID57101439
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid
SMILESCCC1NN=C(NC(=O)c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C12H13N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-3-5-8(6-4-7)11(17)18/h3-6,9,14H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyWZRYCSAZGMGNLB-UHFFFAOYSA-N
XLogP1.46
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)benzamide
CID 57053503
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-[[4-[[4-[(4-carboxyphenyl)carbamoyl]phenyl]-dimethylsilyl]benzoyl]amino]benzoic acid
CID 102014802
propanoic acid;terephthalic acid
CID 158352815
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
CID 131885807
CID 131885807
terephthalic acid
CID 160582437
copper 4-tert-butylbenzoic acid
CID 54604773
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 87952464
4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61156660
4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
CID 54962478

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid (CID 57101439) is 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid is CCC1NN=C(NC(=O)c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid?
The InChIKey is WZRYCSAZGMGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-3-5-8(6-4-7)11(17)18/h3-6,9,14H,2H2,1H3,(H,17,18)(H,13,15,16).
What are the key properties of 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid?
4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 57101439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).