methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

C15H16FNO3S — CID 57173247

IUPACmethyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2c(C)cccc2F)CS1
InChIInChI=1S/C15H16FNO3S/c1-10-5-4-6-12(16)14(10)17-7-13(21-9-17)11(8-19-2)15(18)20-3/h4-8H,9H2,1-3H3
InChIKeyONCFEQRXRXKRMY-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (PubChem CID 57173247) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
PubChem CID57173247
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Namemethyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2c(C)cccc2F)CS1
InChIInChI=1S/C15H16FNO3S/c1-10-5-4-6-12(16)14(10)17-7-13(21-9-17)11(8-19-2)15(18)20-3/h4-8H,9H2,1-3H3
InChIKeyONCFEQRXRXKRMY-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (CID 57173247) is methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)C1=CN(c2c(C)cccc2F)CS1.
What is the InChIKey of methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is ONCFEQRXRXKRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-10-5-4-6-12(16)14(10)17-7-13(21-9-17)11(8-19-2)15(18)20-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 309.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57173247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).