4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid

C12H15ClN2O3S — CID 169369654

IUPAC4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1/N=C(/N)CCl
InChIInChI=1S/C12H15ClN2O3S/c1-3-19-10-4-7(12(16)17)9(18-2)5-8(10)15-11(14)6-13/h4-5H,3,6H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyLZTNDOLDNFUWLI-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.73
Rot. Bonds6

About 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid

4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid (PubChem CID 169369654) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
PubChem CID169369654
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1/N=C(/N)CCl
InChIInChI=1S/C12H15ClN2O3S/c1-3-19-10-4-7(12(16)17)9(18-2)5-8(10)15-11(14)6-13/h4-5H,3,6H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyLZTNDOLDNFUWLI-UHFFFAOYSA-N
XLogP2.73
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 168605903
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 172980275
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
5-ethylsulfanyl-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373387
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid (CID 169369654) is 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid is CCSc1cc(C(=O)O)c(OC)cc1/N=C(/N)CCl.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The InChIKey is LZTNDOLDNFUWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-3-19-10-4-7(12(16)17)9(18-2)5-8(10)15-11(14)6-13/h4-5H,3,6H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid has a molecular weight of 302.78 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 169369654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).