6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid

C18H16FNO4S — CID 166636197

IUPAC6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid
SMILESCCOC(=O)c1sc(-c2cccc(F)c2)nc1C#CCCCC(=O)O
InChIInChI=1S/C18H16FNO4S/c1-2-24-18(23)16-14(9-4-3-5-10-15(21)22)20-17(25-16)12-7-6-8-13(19)11-12/h6-8,11H,2-3,5,10H2,1H3,(H,21,22)
InChIKeyAADNCCSXBAVIDD-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.73
Rot. Bonds6

About 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid

6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid (PubChem CID 166636197) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid
PubChem CID166636197
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid
SMILESCCOC(=O)c1sc(-c2cccc(F)c2)nc1C#CCCCC(=O)O
InChIInChI=1S/C18H16FNO4S/c1-2-24-18(23)16-14(9-4-3-5-10-15(21)22)20-17(25-16)12-7-6-8-13(19)11-12/h6-8,11H,2-3,5,10H2,1H3,(H,21,22)
InChIKeyAADNCCSXBAVIDD-UHFFFAOYSA-N
XLogP3.73
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
4-Methyl-2-phenyl-thiazole-5-carboxylic acid
CID 720957
4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 2763625
Ethyl 5-acetyl-2-phenylthiazole-4-carboxylate
CID 2745356
Ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226310
4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
CID 2775663
Ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 7131013
4-Methyl-2-(3-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylic acid
CID 1483671
5-Thiazolecarboxylic acid, 2-methoxy-4-phenyl-
CID 3063103
4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
CID 2737210
2-(2-Fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980371
2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid
CID 7131132

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid?
The IUPAC name of 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid (CID 166636197) is 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid.
What is the SMILES notation for 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid?
The canonical SMILES for 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid is CCOC(=O)c1sc(-c2cccc(F)c2)nc1C#CCCCC(=O)O.
What is the InChIKey of 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid?
The InChIKey is AADNCCSXBAVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-2-24-18(23)16-14(9-4-3-5-10-15(21)22)20-17(25-16)12-7-6-8-13(19)11-12/h6-8,11H,2-3,5,10H2,1H3,(H,21,22).
What are the key properties of 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid?
6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid has a molecular weight of 361.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid is sourced from PubChem (CID 166636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).