5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol

C13H13FN2O2S — CID 136993028

IUPAC5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol
SMILESCC/C(=N\OC)c1sc(-c2cccc(F)c2)nc1O
InChIInChI=1S/C13H13FN2O2S/c1-3-10(16-18-2)11-12(17)15-13(19-11)8-5-4-6-9(14)7-8/h4-7,17H,3H2,1-2H3/b16-10+
InChIKeyNVNPCVDKVNSKAX-MHWRWJLKSA-N
MW280.32 g/mol
LogP3.42
Rot. Bonds4

About 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol

5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol (PubChem CID 136993028) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol
PubChem CID136993028
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol
SMILESCC/C(=N\OC)c1sc(-c2cccc(F)c2)nc1O
InChIInChI=1S/C13H13FN2O2S/c1-3-10(16-18-2)11-12(17)15-13(19-11)8-5-4-6-9(14)7-8/h4-7,17H,3H2,1-2H3/b16-10+
InChIKeyNVNPCVDKVNSKAX-MHWRWJLKSA-N
XLogP3.42
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886109
[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-pyrrol-1-ylmethanone
CID 129275217
1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one
CID 118609241
5-(1-ethyltetrazol-5-yl)-2-(3-fluorophenyl)-1,3-thiazol-4-ol
CID 171358627
2,6-bis(3-fluorophenyl)-4-methoxypyridine
CID 46313611
2-(3-fluorophenyl)-5-methyl-1,3-thiazol-4-amine
CID 83107881
4-(4-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-5-(2-methoxyethylsulfonyl)-1,3-thiazole
CID 167344371
1-[2-(3-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366087
4-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)-5-methyl-1,3-thiazole
CID 112769637
1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
CID 118609224
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
1-[2-(3-fluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114364905

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol (CID 136993028) is 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol is CC/C(=N\OC)c1sc(-c2cccc(F)c2)nc1O.
What is the InChIKey of 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol?
The InChIKey is NVNPCVDKVNSKAX-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-3-10(16-18-2)11-12(17)15-13(19-11)8-5-4-6-9(14)7-8/h4-7,17H,3H2,1-2H3/b16-10+.
What are the key properties of 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol?
5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol has a molecular weight of 280.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol is sourced from PubChem (CID 136993028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).