5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid

C16H12ClN5O2S — CID 172977548

IUPAC5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H12ClN5O2S/c17-9-1-4-11(5-2-9)25-14-6-3-10(7-12(14)16(23)24)21-22-13(8-18)15(19)20/h1-7,21H,(H3,19,20)(H,23,24)/b22-13+
InChIKeyIJQHTKHWEOEULA-LPYMAVHISA-N
MW373.83 g/mol
LogP3.42
Rot. Bonds6

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

5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid (PubChem CID 172977548) has the molecular formula C16H12ClN5O2S and a molecular weight of 373.83 g/mol. Its IUPAC name is 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid
PubChem CID172977548
Molecular FormulaC16H12ClN5O2S
Molecular Weight373.83 g/mol
Exact Mass373.04
IUPAC Name5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H12ClN5O2S/c17-9-1-4-11(5-2-9)25-14-6-3-10(7-12(14)16(23)24)21-22-13(8-18)15(19)20/h1-7,21H,(H3,19,20)(H,23,24)/b22-13+
InChIKeyIJQHTKHWEOEULA-LPYMAVHISA-N
XLogP3.42
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxybenzoic acid
CID 172931662
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
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
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid (CID 172977548) is 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is IJQHTKHWEOEULA-LPYMAVHISA-N. The full InChI is InChI=1S/C16H12ClN5O2S/c17-9-1-4-11(5-2-9)25-14-6-3-10(7-12(14)16(23)24)21-22-13(8-18)15(19)20/h1-7,21H,(H3,19,20)(H,23,24)/b22-13+.
What are the key properties of 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid?
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid has a molecular weight of 373.83 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 172977548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).