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

C20H24N2OS — CID 166894229

IUPAC(9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESC=C(/C=C\C=C/C)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2ncsc21
InChIInChI=1S/C20H24N2OS/c1-6-7-8-9-13(2)20(5)16-14(10-19(3,4)11-15(16)23)22-18-17(20)24-12-21-18/h6-9,12,22H,2,10-11H2,1,3-5H3/b7-6-,9-8-/t20-/m1/s1
InChIKeyNFEGVIAUGVKMDL-GHTOBUQLSA-N
MW340.49 g/mol
LogP5.16
Rot. Bonds3

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

(9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one (PubChem CID 166894229) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one.

Molecular Properties

Compound Name(9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
PubChem CID166894229
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESC=C(/C=C\C=C/C)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2ncsc21
InChIInChI=1S/C20H24N2OS/c1-6-7-8-9-13(2)20(5)16-14(10-19(3,4)11-15(16)23)22-18-17(20)24-12-21-18/h6-9,12,22H,2,10-11H2,1,3-5H3/b7-6-,9-8-/t20-/m1/s1
InChIKeyNFEGVIAUGVKMDL-GHTOBUQLSA-N
XLogP5.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[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-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The IUPAC name of (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one (CID 166894229) is (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one.
What is the SMILES notation for (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The canonical SMILES for (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one is C=C(/C=C\C=C/C)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2ncsc21.
What is the InChIKey of (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
The InChIKey is NFEGVIAUGVKMDL-GHTOBUQLSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-6-7-8-9-13(2)20(5)16-14(10-19(3,4)11-15(16)23)22-18-17(20)24-12-21-18/h6-9,12,22H,2,10-11H2,1,3-5H3/b7-6-,9-8-/t20-/m1/s1.
What are the key properties of (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one?
(9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one has a molecular weight of 340.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,6,9-trimethyl-5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one is sourced from PubChem (CID 166894229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).