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

C12H11N3O3S — CID 781358

IUPAC2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
SMILESCCc1nnc(NC(=O)c2ccccc2C(=O)O)s1
InChIInChI=1S/C12H11N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-6H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyJAUDODXCFFPEHE-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.05
Rot. Bonds4

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

2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 781358) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
PubChem CID781358
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
SMILESCCc1nnc(NC(=O)c2ccccc2C(=O)O)s1
InChIInChI=1S/C12H11N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-6H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyJAUDODXCFFPEHE-UHFFFAOYSA-N
XLogP2.05
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid (CID 781358) is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid is CCc1nnc(NC(=O)c2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is JAUDODXCFFPEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-6H,2H2,1H3,(H,17,18)(H,13,15,16).
What are the key properties of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 781358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).