5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole

C9H10FNS — CID 175748514

IUPAC5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole
SMILESCc1c(F)ccc2c1CN(C)S2
InChIInChI=1S/C9H10FNS/c1-6-7-5-11(2)12-9(7)4-3-8(6)10/h3-4H,5H2,1-2H3
InChIKeyXGRNJNSLOZNEST-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.59
Rot. Bonds

About 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole

5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole (PubChem CID 175748514) has the molecular formula C9H10FNS and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole
PubChem CID175748514
Molecular FormulaC9H10FNS
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole
SMILESCc1c(F)ccc2c1CN(C)S2
InChIInChI=1S/C9H10FNS/c1-6-7-5-11(2)12-9(7)4-3-8(6)10/h3-4H,5H2,1-2H3
InChIKeyXGRNJNSLOZNEST-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole?
The IUPAC name of 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole (CID 175748514) is 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole.
What is the SMILES notation for 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole?
The canonical SMILES for 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole is Cc1c(F)ccc2c1CN(C)S2.
What is the InChIKey of 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole?
The InChIKey is XGRNJNSLOZNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS/c1-6-7-5-11(2)12-9(7)4-3-8(6)10/h3-4H,5H2,1-2H3.
What are the key properties of 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole?
5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole has a molecular weight of 183.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole is sourced from PubChem (CID 175748514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).