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

C12H12N4O3S2 — CID 21234130

IUPAC3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(N)s1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-3-7(5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyVVRYRJCAVDPPSO-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.94
Rot. Bonds5

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

3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 21234130) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
PubChem CID21234130
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(N)s1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-3-7(5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyVVRYRJCAVDPPSO-UHFFFAOYSA-N
XLogP1.94
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21232581
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 30580924
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 51480183
(2S)-N-(4-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2458536
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7760118
(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7883426
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
CID 9160750
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16524244
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 21234130) is 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nnc(N)s1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is VVRYRJCAVDPPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-3-7(5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19).
What are the key properties of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 324.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 21234130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).