5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole

C12H12FNS — CID 142201055

IUPAC5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(C2=CC(F)=CCC=C2)s1
InChIInChI=1S/C12H12FNS/c1-8-12(15-9(2)14-8)10-5-3-4-6-11(13)7-10/h3,5-7H,4H2,1-2H3
InChIKeyRNQUKIPCNRTILC-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.96
Rot. Bonds1

About 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole

5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole (PubChem CID 142201055) has the molecular formula C12H12FNS and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole
PubChem CID142201055
Molecular FormulaC12H12FNS
Molecular Weight221.30 g/mol
Exact Mass221.07
IUPAC Name5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(C2=CC(F)=CCC=C2)s1
InChIInChI=1S/C12H12FNS/c1-8-12(15-9(2)14-8)10-5-3-4-6-11(13)7-10/h3,5-7H,4H2,1-2H3
InChIKeyRNQUKIPCNRTILC-UHFFFAOYSA-N
XLogP3.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole (CID 142201055) is 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(C2=CC(F)=CCC=C2)s1.
What is the InChIKey of 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole?
The InChIKey is RNQUKIPCNRTILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNS/c1-8-12(15-9(2)14-8)10-5-3-4-6-11(13)7-10/h3,5-7H,4H2,1-2H3.
What are the key properties of 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole?
5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole has a molecular weight of 221.30 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorocyclohepta-1,3,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 142201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).