2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C16H18FNO2S — CID 81301969

IUPAC2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCOc1ccc(-c2nc3c(s2)C(O)CC(C)(C)C3)c(F)c1
InChIInChI=1S/C16H18FNO2S/c1-16(2)7-12-14(13(19)8-16)21-15(18-12)10-5-4-9(20-3)6-11(10)17/h4-6,13,19H,7-8H2,1-3H3
InChIKeyPBOWYZMYJCKDEK-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.96
Rot. Bonds2

About 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 81301969) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID81301969
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCOc1ccc(-c2nc3c(s2)C(O)CC(C)(C)C3)c(F)c1
InChIInChI=1S/C16H18FNO2S/c1-16(2)7-12-14(13(19)8-16)21-15(18-12)10-5-4-9(20-3)6-11(10)17/h4-6,13,19H,7-8H2,1-3H3
InChIKeyPBOWYZMYJCKDEK-UHFFFAOYSA-N
XLogP3.96
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 81301969) is 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is COc1ccc(-c2nc3c(s2)C(O)CC(C)(C)C3)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is PBOWYZMYJCKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-16(2)7-12-14(13(19)8-16)21-15(18-12)10-5-4-9(20-3)6-11(10)17/h4-6,13,19H,7-8H2,1-3H3.
What are the key properties of 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 307.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 81301969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).