4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione

C20H22N3O3S2+ — CID 135836620

IUPAC4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCOCCn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCOCC2)sc1=S
InChIInChI=1S/C20H21N3O3S2/c1-25-9-8-23-19(24)17(28-20(23)27)13-15-12-14-4-2-3-5-16(14)21-18(15)22-6-10-26-11-7-22/h2-5,12-13H,6-11H2,1H3/p+1
InChIKeyHKOLBCPJEQNXHR-UHFFFAOYSA-O
MW416.55 g/mol
LogP1.57
Rot. Bonds4

About 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione

4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135836620) has the molecular formula C20H22N3O3S2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135836620
Molecular FormulaC20H22N3O3S2+
Molecular Weight416.55 g/mol
Exact Mass416.11
IUPAC Name4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCOCCn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCOCC2)sc1=S
InChIInChI=1S/C20H21N3O3S2/c1-25-9-8-23-19(24)17(28-20(23)27)13-15-12-14-4-2-3-5-16(14)21-18(15)22-6-10-26-11-7-22/h2-5,12-13H,6-11H2,1H3/p+1
InChIKeyHKOLBCPJEQNXHR-UHFFFAOYSA-O
XLogP1.57
TPSA58.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 135836620) is 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione is COCCn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCOCC2)sc1=S.
What is the InChIKey of 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is HKOLBCPJEQNXHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3S2/c1-25-9-8-23-19(24)17(28-20(23)27)13-15-12-14-4-2-3-5-16(14)21-18(15)22-6-10-26-11-7-22/h2-5,12-13H,6-11H2,1H3/p+1.
What are the key properties of 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 416.55 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135836620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).