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

C11H9N3O3S — CID 3541469

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
SMILESCc1nnc(NC(=O)c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-9(15)7-3-2-4-8(5-7)10(16)17/h2-5H,1H3,(H,16,17)(H,12,14,15)
InChIKeyDCBMFIFONSAROS-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.80
Rot. Bonds3

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

3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 3541469) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
PubChem CID3541469
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
SMILESCc1nnc(NC(=O)c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-9(15)7-3-2-4-8(5-7)10(16)17/h2-5H,1H3,(H,16,17)(H,12,14,15)
InChIKeyDCBMFIFONSAROS-UHFFFAOYSA-N
XLogP1.80
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid (CID 3541469) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid is Cc1nnc(NC(=O)c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is DCBMFIFONSAROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-9(15)7-3-2-4-8(5-7)10(16)17/h2-5H,1H3,(H,16,17)(H,12,14,15).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 263.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 3541469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).