2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one

C15H19NO2S — CID 20810318

IUPAC2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC3(O)CCCCC3)sc12
InChIInChI=1S/C15H19NO2S/c1-11-6-5-7-12-13(11)19-16(14(12)17)10-15(18)8-3-2-4-9-15/h5-7,18H,2-4,8-10H2,1H3
InChIKeyMRJYIRFSEPVKJC-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.07
Rot. Bonds2

About 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one

2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one (PubChem CID 20810318) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one
PubChem CID20810318
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC3(O)CCCCC3)sc12
InChIInChI=1S/C15H19NO2S/c1-11-6-5-7-12-13(11)19-16(14(12)17)10-15(18)8-3-2-4-9-15/h5-7,18H,2-4,8-10H2,1H3
InChIKeyMRJYIRFSEPVKJC-UHFFFAOYSA-N
XLogP3.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one (CID 20810318) is 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one is Cc1cccc2c(=O)n(CC3(O)CCCCC3)sc12.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one?
The InChIKey is MRJYIRFSEPVKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11-6-5-7-12-13(11)19-16(14(12)17)10-15(18)8-3-2-4-9-15/h5-7,18H,2-4,8-10H2,1H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one?
2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one has a molecular weight of 277.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methyl]-7-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 20810318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).