4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid

C23H26FN3O3S — CID 167476067

IUPAC4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS/C(N)=C/C=N/c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-30-21-13-18(23(28)29)19(24)14-20(21)27-31-22(25)11-12-26-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,27H,2-6,25H2,1H3,(H,28,29)/b22-11+,26-12+
InChIKeyPUINMJQESKNKDA-VSJZIEEBSA-N
MW443.54 g/mol
LogP5.84
Rot. Bonds8

About 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid

4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167476067) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167476067
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS/C(N)=C/C=N/c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-30-21-13-18(23(28)29)19(24)14-20(21)27-31-22(25)11-12-26-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,27H,2-6,25H2,1H3,(H,28,29)/b22-11+,26-12+
InChIKeyPUINMJQESKNKDA-VSJZIEEBSA-N
XLogP5.84
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid (CID 167476067) is 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS/C(N)=C/C=N/c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is PUINMJQESKNKDA-VSJZIEEBSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-30-21-13-18(23(28)29)19(24)14-20(21)27-31-22(25)11-12-26-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,27H,2-6,25H2,1H3,(H,28,29)/b22-11+,26-12+.
What are the key properties of 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167476067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).