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

C13H14N4O3S — CID 107642598

IUPAC3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid
SMILESCCc1nnc(NC(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H14N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-4-3-5-9(6-8)11(18)19/h3-6H,2,7H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyPALTWNUYXXCITH-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.12
Rot. Bonds5

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

3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 107642598) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid
PubChem CID107642598
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid
SMILESCCc1nnc(NC(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H14N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-4-3-5-9(6-8)11(18)19/h3-6H,2,7H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyPALTWNUYXXCITH-UHFFFAOYSA-N
XLogP2.12
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 57342542
6-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]biphenyl-2-carboxylic acid
CID 73254753
3-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 3541469
2-[(5-Ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 781358
4-[[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
CID 114449295
3-[[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
CID 114449319
3-[2-[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
CID 114449375
Methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
CID 133449555
Methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
CID 133449589
Methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449632
Methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
CID 133449687
Methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449738

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid (CID 107642598) is 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid is CCc1nnc(NC(=O)NCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is PALTWNUYXXCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-4-3-5-9(6-8)11(18)19/h3-6H,2,7H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid?
3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 306.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 107642598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).