2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole

C16H16FNOS — CID 71189601

IUPAC2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole
SMILESCOc1cc(C)c2nc(C3=CC=C(F)C(C)C3)sc2c1
InChIInChI=1S/C16H16FNOS/c1-9-6-11(4-5-13(9)17)16-18-15-10(2)7-12(19-3)8-14(15)20-16/h4-5,7-9H,6H2,1-3H3
InChIKeyBVVHDNZAVBUKPG-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.89
Rot. Bonds2

About 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole

2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole (PubChem CID 71189601) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole
PubChem CID71189601
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole
SMILESCOc1cc(C)c2nc(C3=CC=C(F)C(C)C3)sc2c1
InChIInChI=1S/C16H16FNOS/c1-9-6-11(4-5-13(9)17)16-18-15-10(2)7-12(19-3)8-14(15)20-16/h4-5,7-9H,6H2,1-3H3
InChIKeyBVVHDNZAVBUKPG-UHFFFAOYSA-N
XLogP4.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole (CID 71189601) is 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole is COc1cc(C)c2nc(C3=CC=C(F)C(C)C3)sc2c1.
What is the InChIKey of 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole?
The InChIKey is BVVHDNZAVBUKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-9-6-11(4-5-13(9)17)16-18-15-10(2)7-12(19-3)8-14(15)20-16/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole?
2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole has a molecular weight of 289.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-6-methoxy-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 71189601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).