[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate

C19H15FN2O2S — CID 2767970

IUPAC[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C19H15FN2O2S/c1-12-17(25-18(21-12)14-6-4-3-5-7-14)13(2)22-24-19(23)15-8-10-16(20)11-9-15/h3-11H,1-2H3
InChIKeyTVADFMSOCYRRNB-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.84
Rot. Bonds4

About [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate

[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate (PubChem CID 2767970) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate
PubChem CID2767970
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C19H15FN2O2S/c1-12-17(25-18(21-12)14-6-4-3-5-7-14)13(2)22-24-19(23)15-8-10-16(20)11-9-15/h3-11H,1-2H3
InChIKeyTVADFMSOCYRRNB-UHFFFAOYSA-N
XLogP4.84
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
4-Methyl-5-{[(3-methylbenzoyl)oxy]ethanimidoyl}-2-phenyl-1,3-thiazole
CID 9581910
5-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581912
5-{[(4-Chlorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581914
2-(4-Chlorophenyl)-5-{[(4-fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-1,3-thiazole
CID 9613394
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
2-(4-(4-Fluorophenyl)-2-phenylthiazol-5-yl)acetic acid
CID 39453523
2-(2-Benzyl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46229760
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate?
The IUPAC name of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate (CID 2767970) is [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate?
The canonical SMILES for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate is CC(=NOC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate?
The InChIKey is TVADFMSOCYRRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-12-17(25-18(21-12)14-6-4-3-5-7-14)13(2)22-24-19(23)15-8-10-16(20)11-9-15/h3-11H,1-2H3.
What are the key properties of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate?
[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate has a molecular weight of 354.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 2767970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).