5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one

C12H11ClFNOS — CID 21394595

IUPAC5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one
SMILESCn1c(-c2ccc(F)cc2)c(CCCl)sc1=O
InChIInChI=1S/C12H11ClFNOS/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3
InChIKeyYGVNAMOCCJPTAP-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.03
Rot. Bonds3

About 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one

5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one (PubChem CID 21394595) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one
PubChem CID21394595
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one
SMILESCn1c(-c2ccc(F)cc2)c(CCCl)sc1=O
InChIInChI=1S/C12H11ClFNOS/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3
InChIKeyYGVNAMOCCJPTAP-UHFFFAOYSA-N
XLogP3.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one?
The IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one (CID 21394595) is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one is Cn1c(-c2ccc(F)cc2)c(CCCl)sc1=O.
What is the InChIKey of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one?
The InChIKey is YGVNAMOCCJPTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3.
What are the key properties of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one?
5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one has a molecular weight of 271.74 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 21394595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).