3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid

C16H15N5O3S — CID 172934400

IUPAC3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid
SMILES[H]/N=N/C(CSc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1)=N\N
InChIInChI=1S/C16H15N5O3S/c17-20-14(21-18)9-25-13-6-4-10(5-7-13)15(22)19-12-3-1-2-11(8-12)16(23)24/h1-8,17H,9,18H2,(H,19,22)(H,23,24)/b20-17+,21-14-
InChIKeyZWWLNNAOEOLPNU-ODODVPFTSA-N
MW357.40 g/mol
LogP3.03
Rot. Bonds6

About 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid

3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid (PubChem CID 172934400) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid
PubChem CID172934400
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid
SMILES[H]/N=N/C(CSc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1)=N\N
InChIInChI=1S/C16H15N5O3S/c17-20-14(21-18)9-25-13-6-4-10(5-7-13)15(22)19-12-3-1-2-11(8-12)16(23)24/h1-8,17H,9,18H2,(H,19,22)(H,23,24)/b20-17+,21-14-
InChIKeyZWWLNNAOEOLPNU-ODODVPFTSA-N
XLogP3.03
TPSA140.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
4-[2-amino-2-(iminohydrazinylidene)ethyl]sulfanyl-N-phenylbenzamide
CID 173497573
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[(3-sulfamoylbenzoyl)amino]benzoic acid
CID 834338
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid (CID 172934400) is 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid is [H]/N=N/C(CSc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1)=N\N.
What is the InChIKey of 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid?
The InChIKey is ZWWLNNAOEOLPNU-ODODVPFTSA-N. The full InChI is InChI=1S/C16H15N5O3S/c17-20-14(21-18)9-25-13-6-4-10(5-7-13)15(22)19-12-3-1-2-11(8-12)16(23)24/h1-8,17H,9,18H2,(H,19,22)(H,23,24)/b20-17+,21-14-.
What are the key properties of 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid?
3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid has a molecular weight of 357.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]sulfanylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 172934400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).