9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one

C21H22N2O2S — CID 142450496

IUPAC9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one
SMILESC#C/C=C\C(=C/C)C1(CC)C2=C(CC3(COC3)CC2=O)Nc2ncsc21
InChIInChI=1S/C21H22N2O2S/c1-4-7-8-14(5-2)21(6-3)17-15(23-19-18(21)26-13-22-19)9-20(10-16(17)24)11-25-12-20/h1,5,7-8,13,23H,6,9-12H2,2-3H3/b8-7-,14-5+
InChIKeySLLNECMBDXYEHP-KDDHRZGXSA-N
MW366.49 g/mol
LogP3.99
Rot. Bonds3

About 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one

9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one (PubChem CID 142450496) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one.

Molecular Properties

Compound Name9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one
PubChem CID142450496
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one
SMILESC#C/C=C\C(=C/C)C1(CC)C2=C(CC3(COC3)CC2=O)Nc2ncsc21
InChIInChI=1S/C21H22N2O2S/c1-4-7-8-14(5-2)21(6-3)17-15(23-19-18(21)26-13-22-19)9-20(10-16(17)24)11-25-12-20/h1,5,7-8,13,23H,6,9-12H2,2-3H3/b8-7-,14-5+
InChIKeySLLNECMBDXYEHP-KDDHRZGXSA-N
XLogP3.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one?
The IUPAC name of 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one (CID 142450496) is 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one.
What is the SMILES notation for 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one?
The canonical SMILES for 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one is C#C/C=C\C(=C/C)C1(CC)C2=C(CC3(COC3)CC2=O)Nc2ncsc21.
What is the InChIKey of 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one?
The InChIKey is SLLNECMBDXYEHP-KDDHRZGXSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-7-8-14(5-2)21(6-3)17-15(23-19-18(21)26-13-22-19)9-20(10-16(17)24)11-25-12-20/h1,5,7-8,13,23H,6,9-12H2,2-3H3/b8-7-,14-5+.
What are the key properties of 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one?
9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one has a molecular weight of 366.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]spiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,3'-oxetane]-8-one is sourced from PubChem (CID 142450496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).