2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C16H17FN2OS — CID 62749785

IUPAC2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1cccc(F)c1)c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17FN2OS/c1-16(2)8-12-14(13(20)9-16)21-15(18-12)19(3)11-6-4-5-10(17)7-11/h4-7H,8-9H2,1-3H3
InChIKeyZQBPGYBXUDEAEG-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.21
Rot. Bonds2

About 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62749785) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62749785
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1cccc(F)c1)c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17FN2OS/c1-16(2)8-12-14(13(20)9-16)21-15(18-12)19(3)11-6-4-5-10(17)7-11/h4-7H,8-9H2,1-3H3
InChIKeyZQBPGYBXUDEAEG-UHFFFAOYSA-N
XLogP4.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 62749785) is 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CN(c1cccc(F)c1)c1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is ZQBPGYBXUDEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-16(2)8-12-14(13(20)9-16)21-15(18-12)19(3)11-6-4-5-10(17)7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 304.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).