4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

C18H16FN3O2S — CID 135554134

IUPAC4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccccc2F)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C18H16FN3O2S/c1-11(13-8-7-12(23)9-17(13)24)21-22-16(10-25-18(22)20-2)14-5-3-4-6-15(14)19/h3-10,23-24H,1-2H3/b20-18-,21-11?
InChIKeyNRELRHBSLHOBMS-DUIPXHHWSA-N
MW357.41 g/mol
LogP3.57
Rot. Bonds3

About 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135554134) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135554134
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccccc2F)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C18H16FN3O2S/c1-11(13-8-7-12(23)9-17(13)24)21-22-16(10-25-18(22)20-2)14-5-3-4-6-15(14)19/h3-10,23-24H,1-2H3/b20-18-,21-11?
InChIKeyNRELRHBSLHOBMS-DUIPXHHWSA-N
XLogP3.57
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135554134) is 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is C/N=c1\scc(-c2ccccc2F)n1N=C(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is NRELRHBSLHOBMS-DUIPXHHWSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-11(13-8-7-12(23)9-17(13)24)21-22-16(10-25-18(22)20-2)14-5-3-4-6-15(14)19/h3-10,23-24H,1-2H3/b20-18-,21-11?.
What are the key properties of 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 357.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135554134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).