5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole

C13H13ClFNS — CID 90395029

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(Cc2cccc(Cl)c2F)s1
InChIInChI=1S/C13H13ClFNS/c1-8(2)13-16-7-10(17-13)6-9-4-3-5-11(14)12(9)15/h3-5,7-8H,6H2,1-2H3
InChIKeyPMFMOTFNQQHEKB-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.65
Rot. Bonds3

About 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole

5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 90395029) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID90395029
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(Cc2cccc(Cl)c2F)s1
InChIInChI=1S/C13H13ClFNS/c1-8(2)13-16-7-10(17-13)6-9-4-3-5-11(14)12(9)15/h3-5,7-8H,6H2,1-2H3
InChIKeyPMFMOTFNQQHEKB-UHFFFAOYSA-N
XLogP4.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole (CID 90395029) is 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole is CC(C)c1ncc(Cc2cccc(Cl)c2F)s1.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is PMFMOTFNQQHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-8(2)13-16-7-10(17-13)6-9-4-3-5-11(14)12(9)15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole?
5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 269.77 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 90395029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).