methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate

C17H16FNO3S — CID 159304761

IUPACmethyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)c1sc(-c2ccccc2F)nc1C
InChIInChI=1S/C17H16FNO3S/c1-11-16(14(20)9-5-6-10-15(21)22-2)23-17(19-11)12-7-3-4-8-13(12)18/h3-4,6-8,10H,5,9H2,1-2H3/b10-6+
InChIKeyWQRBOZIBFDXLLM-UXBLZVDNSA-N
MW333.38 g/mol
LogP3.95
Rot. Bonds6

About methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate

methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate (PubChem CID 159304761) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate
PubChem CID159304761
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namemethyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)c1sc(-c2ccccc2F)nc1C
InChIInChI=1S/C17H16FNO3S/c1-11-16(14(20)9-5-6-10-15(21)22-2)23-17(19-11)12-7-3-4-8-13(12)18/h3-4,6-8,10H,5,9H2,1-2H3/b10-6+
InChIKeyWQRBOZIBFDXLLM-UXBLZVDNSA-N
XLogP3.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate?
The IUPAC name of methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate (CID 159304761) is methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate?
The canonical SMILES for methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate is COC(=O)/C=C/CCC(=O)c1sc(-c2ccccc2F)nc1C.
What is the InChIKey of methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate?
The InChIKey is WQRBOZIBFDXLLM-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-11-16(14(20)9-5-6-10-15(21)22-2)23-17(19-11)12-7-3-4-8-13(12)18/h3-4,6-8,10H,5,9H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate?
methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate is sourced from PubChem (CID 159304761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).