9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

C20H21NOS — CID 165022617

IUPAC9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccccc2)C2=C(CCC(C)C2=O)Cc2ncsc21
InChIInChI=1S/C20H21NOS/c1-3-20(15-7-5-4-6-8-15)17-14(10-9-13(2)18(17)22)11-16-19(20)23-12-21-16/h4-8,12-13H,3,9-11H2,1-2H3
InChIKeyIXAJESIZSSNARB-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.69
Rot. Bonds2

About 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (PubChem CID 165022617) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
PubChem CID165022617
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccccc2)C2=C(CCC(C)C2=O)Cc2ncsc21
InChIInChI=1S/C20H21NOS/c1-3-20(15-7-5-4-6-8-15)17-14(10-9-13(2)18(17)22)11-16-19(20)23-12-21-16/h4-8,12-13H,3,9-11H2,1-2H3
InChIKeyIXAJESIZSSNARB-UHFFFAOYSA-N
XLogP4.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The IUPAC name of 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (CID 165022617) is 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is CCC1(c2ccccc2)C2=C(CCC(C)C2=O)Cc2ncsc21.
What is the InChIKey of 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The InChIKey is IXAJESIZSSNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-3-20(15-7-5-4-6-8-15)17-14(10-9-13(2)18(17)22)11-16-19(20)23-12-21-16/h4-8,12-13H,3,9-11H2,1-2H3.
What are the key properties of 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one has a molecular weight of 323.46 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 165022617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).