(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

C21H23NOS — CID 157334025

IUPAC(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)[C@H](C)C[C@@H](C)C2=O
InChIInChI=1S/C21H23NOS/c1-4-21(15-8-6-5-7-9-15)18-16(11-17-20(21)24-12-22-17)13(2)10-14(3)19(18)23/h5-9,12-14H,4,10-11H2,1-3H3/t13-,14-,21+/m1/s1
InChIKeyCJFUZTASXQHSCC-LKBUQDJMSA-N
MW337.49 g/mol
LogP4.94
Rot. Bonds2

About (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (PubChem CID 157334025) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
PubChem CID157334025
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)[C@H](C)C[C@@H](C)C2=O
InChIInChI=1S/C21H23NOS/c1-4-21(15-8-6-5-7-9-15)18-16(11-17-20(21)24-12-22-17)13(2)10-14(3)19(18)23/h5-9,12-14H,4,10-11H2,1-3H3/t13-,14-,21+/m1/s1
InChIKeyCJFUZTASXQHSCC-LKBUQDJMSA-N
XLogP4.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The IUPAC name of (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (CID 157334025) is (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)[C@H](C)C[C@@H](C)C2=O.
What is the InChIKey of (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The InChIKey is CJFUZTASXQHSCC-LKBUQDJMSA-N. The full InChI is InChI=1S/C21H23NOS/c1-4-21(15-8-6-5-7-9-15)18-16(11-17-20(21)24-12-22-17)13(2)10-14(3)19(18)23/h5-9,12-14H,4,10-11H2,1-3H3/t13-,14-,21+/m1/s1.
What are the key properties of (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one has a molecular weight of 337.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 157334025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).