benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one

C21H28N2OS — CID 142450479

IUPACbenzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESCC.CC[C@@H]1CC(=O)C2=C(C1)Nc1ncsc1C2C.c1ccccc1
InChIInChI=1S/C13H16N2OS.C6H6.C2H6/c1-3-8-4-9-11(10(16)5-8)7(2)12-13(15-9)14-6-17-12;1-2-4-6-5-3-1;1-2/h6-8,15H,3-5H2,1-2H3;1-6H;1-2H3/t7?,8-;;/m0../s1
InChIKeyKXOUVNOOBSNVAP-AEUOCKLGSA-N
MW356.54 g/mol
LogP6.03
Rot. Bonds1

About benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one

benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one (PubChem CID 142450479) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one.

Molecular Properties

Compound Namebenzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
PubChem CID142450479
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Namebenzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESCC.CC[C@@H]1CC(=O)C2=C(C1)Nc1ncsc1C2C.c1ccccc1
InChIInChI=1S/C13H16N2OS.C6H6.C2H6/c1-3-8-4-9-11(10(16)5-8)7(2)12-13(15-9)14-6-17-12;1-2-4-6-5-3-1;1-2/h6-8,15H,3-5H2,1-2H3;1-6H;1-2H3/t7?,8-;;/m0../s1
InChIKeyKXOUVNOOBSNVAP-AEUOCKLGSA-N
XLogP6.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one with MolForge

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Related Compounds

(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 166894236
(6S,9R)-9-ethyl-9-methyl-6-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 148795102
(6R,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 158394334
(9S)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclopentane]-8-one
CID 153253277
(9R)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclohexane]-8-one
CID 148904685
3-ethyl-9-phenyl-3,4-dihydro-2H-acridin-1-one
CID 170855828
(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929811
(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342622
(6R,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342621
(6S,9R)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342624
9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135616412
9-(4-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735369

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The IUPAC name of benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one (CID 142450479) is benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one.
What is the SMILES notation for benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The canonical SMILES for benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one is CC.CC[C@@H]1CC(=O)C2=C(C1)Nc1ncsc1C2C.c1ccccc1.
What is the InChIKey of benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The InChIKey is KXOUVNOOBSNVAP-AEUOCKLGSA-N. The full InChI is InChI=1S/C13H16N2OS.C6H6.C2H6/c1-3-8-4-9-11(10(16)5-8)7(2)12-13(15-9)14-6-17-12;1-2-4-6-5-3-1;1-2/h6-8,15H,3-5H2,1-2H3;1-6H;1-2H3/t7?,8-;;/m0../s1.
What are the key properties of benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one has a molecular weight of 356.54 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one is sourced from PubChem (CID 142450479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).