2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C16H16FNOS2 — CID 66070456

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(CSc3cccc(F)c3)nc2C1
InChIInChI=1S/C16H16FNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6H,7-9H2,1-2H3
InChIKeyHLHXJYXNJGSROU-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.73
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66070456) has the molecular formula C16H16FNOS2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66070456
Molecular FormulaC16H16FNOS2
Molecular Weight321.44 g/mol
Exact Mass321.07
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(CSc3cccc(F)c3)nc2C1
InChIInChI=1S/C16H16FNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6H,7-9H2,1-2H3
InChIKeyHLHXJYXNJGSROU-UHFFFAOYSA-N
XLogP4.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66070456) is 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(CSc3cccc(F)c3)nc2C1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is HLHXJYXNJGSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 321.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66070456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).