6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one

C21H20N2O2S — CID 67223288

IUPAC6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C21H20N2O2S/c24-20(14-7-9-17-19(12-14)26-21(25)22-17)23-11-3-6-16-15-5-2-1-4-13(15)8-10-18(16)23/h1-2,4-5,7,9,12,16,18H,3,6,8,10-11H2,(H,22,25)/t16-,18+/m0/s1
InChIKeyLYWCPSCWTUZDTE-FUHWJXTLSA-N
MW364.47 g/mol
LogP3.92
Rot. Bonds1

About 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one

6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67223288) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one
PubChem CID67223288
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C21H20N2O2S/c24-20(14-7-9-17-19(12-14)26-21(25)22-17)23-11-3-6-16-15-5-2-1-4-13(15)8-10-18(16)23/h1-2,4-5,7,9,12,16,18H,3,6,8,10-11H2,(H,22,25)/t16-,18+/m0/s1
InChIKeyLYWCPSCWTUZDTE-FUHWJXTLSA-N
XLogP3.92
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one (CID 67223288) is 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one is O=C(c1ccc2[nH]c(=O)sc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is LYWCPSCWTUZDTE-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-20(14-7-9-17-19(12-14)26-21(25)22-17)23-11-3-6-16-15-5-2-1-4-13(15)8-10-18(16)23/h1-2,4-5,7,9,12,16,18H,3,6,8,10-11H2,(H,22,25)/t16-,18+/m0/s1.
What are the key properties of 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one?
6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 364.47 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).