(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one

C21H26N2OS — CID 167004250

IUPAC(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESC=C(/C=C\C=C/C)[C@]1(CC)C2=C(Nc3ncsc31)C(C)CC(C)C2=O
InChIInChI=1S/C21H26N2OS/c1-6-8-9-10-15(5)21(7-2)16-17(13(3)11-14(4)18(16)24)23-20-19(21)25-12-22-20/h6,8-10,12-14,23H,5,7,11H2,1-4H3/b8-6-,10-9-/t13?,14?,21-/m1/s1
InChIKeySSUXSACRPMHRLJ-AYGDSPKSSA-N
MW354.52 g/mol
LogP5.40
Rot. Bonds4

About (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one

(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one (PubChem CID 167004250) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one.

Molecular Properties

Compound Name(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
PubChem CID167004250
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESC=C(/C=C\C=C/C)[C@]1(CC)C2=C(Nc3ncsc31)C(C)CC(C)C2=O
InChIInChI=1S/C21H26N2OS/c1-6-8-9-10-15(5)21(7-2)16-17(13(3)11-14(4)18(16)24)23-20-19(21)25-12-22-20/h6,8-10,12-14,23H,5,7,11H2,1-4H3/b8-6-,10-9-/t13?,14?,21-/m1/s1
InChIKeySSUXSACRPMHRLJ-AYGDSPKSSA-N
XLogP5.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The IUPAC name of (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one (CID 167004250) is (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one.
What is the SMILES notation for (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The canonical SMILES for (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one is C=C(/C=C\C=C/C)[C@]1(CC)C2=C(Nc3ncsc31)C(C)CC(C)C2=O.
What is the InChIKey of (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The InChIKey is SSUXSACRPMHRLJ-AYGDSPKSSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-6-8-9-10-15(5)21(7-2)16-17(13(3)11-14(4)18(16)24)23-20-19(21)25-12-22-20/h6,8-10,12-14,23H,5,7,11H2,1-4H3/b8-6-,10-9-/t13?,14?,21-/m1/s1.
What are the key properties of (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
(9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one has a molecular weight of 354.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-ethyl-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5,7-dimethyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one is sourced from PubChem (CID 167004250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).