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

C12H11N5O3S2 — CID 19204378

IUPAC2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESNc1nnc(SCC(=O)NN=Cc2ccccc2C(=O)O)s1
InChIInChI=1S/C12H11N5O3S2/c13-11-16-17-12(22-11)21-6-9(18)15-14-5-7-3-1-2-4-8(7)10(19)20/h1-5H,6H2,(H2,13,16)(H,15,18)(H,19,20)
InChIKeyVRUGLBPZYYHYFC-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.06
Rot. Bonds6

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

2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 19204378) has the molecular formula C12H11N5O3S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID19204378
Molecular FormulaC12H11N5O3S2
Molecular Weight337.39 g/mol
Exact Mass337.03
IUPAC Name2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESNc1nnc(SCC(=O)NN=Cc2ccccc2C(=O)O)s1
InChIInChI=1S/C12H11N5O3S2/c13-11-16-17-12(22-11)21-6-9(18)15-14-5-7-3-1-2-4-8(7)10(19)20/h1-5H,6H2,(H2,13,16)(H,15,18)(H,19,20)
InChIKeyVRUGLBPZYYHYFC-UHFFFAOYSA-N
XLogP1.06
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17047877
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136911175
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19204425
2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208852
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597827
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6881802
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6865063
2-[(Z)-[[2-(4-aminophenyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 110515207

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 19204378) is 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is Nc1nnc(SCC(=O)NN=Cc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VRUGLBPZYYHYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S2/c13-11-16-17-12(22-11)21-6-9(18)15-14-5-7-3-1-2-4-8(7)10(19)20/h1-5H,6H2,(H2,13,16)(H,15,18)(H,19,20).
What are the key properties of 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 337.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 19204378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).