4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid

C13H15N5O3S — CID 172980275

IUPAC4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)c(C(=O)O)cc1SCC
InChIInChI=1S/C13H15N5O3S/c1-3-22-11-4-7(13(19)20)10(21-2)5-8(11)17-18-9(6-14)12(15)16/h4-5,17H,3H2,1-2H3,(H3,15,16)(H,19,20)/b18-9+
InChIKeyPEXALPSGVZFYDI-GIJQJNRQSA-N
MW321.36 g/mol
LogP1.73
Rot. Bonds7

About 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid (PubChem CID 172980275) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
PubChem CID172980275
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)c(C(=O)O)cc1SCC
InChIInChI=1S/C13H15N5O3S/c1-3-22-11-4-7(13(19)20)10(21-2)5-8(11)17-18-9(6-14)12(15)16/h4-5,17H,3H2,1-2H3,(H3,15,16)(H,19,20)/b18-9+
InChIKeyPEXALPSGVZFYDI-GIJQJNRQSA-N
XLogP1.73
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
(1Z)-2-amino-N-(4-chloro-2-cyano-5-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979926
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-[4-(dimethylamino)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172977383
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978498
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid?
The IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid (CID 172980275) is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cc(OC)c(C(=O)O)cc1SCC.
What is the InChIKey of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid?
The InChIKey is PEXALPSGVZFYDI-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-3-22-11-4-7(13(19)20)10(21-2)5-8(11)17-18-9(6-14)12(15)16/h4-5,17H,3H2,1-2H3,(H3,15,16)(H,19,20)/b18-9+.
What are the key properties of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid?
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid has a molecular weight of 321.36 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 172980275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).