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

C14H15N3O3S2 — CID 23886298

IUPAC3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(C)s1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H15N3O3S2/c1-3-11(22-14-17-16-8(2)21-14)12(18)15-10-6-4-5-9(7-10)13(19)20/h4-7,11H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyBNSBAJOFYRIBQA-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.05
Rot. Bonds6

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

3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid (PubChem CID 23886298) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid
PubChem CID23886298
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(C)s1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H15N3O3S2/c1-3-11(22-14-17-16-8(2)21-14)12(18)15-10-6-4-5-9(7-10)13(19)20/h4-7,11H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyBNSBAJOFYRIBQA-UHFFFAOYSA-N
XLogP3.05
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
N-(2-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970279
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21234130
N-(4-methyl-2-pyridinyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23942363
(2S)-N-(3-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890282
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 2952251
3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
CID 23858595
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298780
(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid (CID 23886298) is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nnc(C)s1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid?
The InChIKey is BNSBAJOFYRIBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-3-11(22-14-17-16-8(2)21-14)12(18)15-10-6-4-5-9(7-10)13(19)20/h4-7,11H,3H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid?
3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid has a molecular weight of 337.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23886298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).