4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione

C18H18N3O3S2+ — CID 135830689

IUPAC4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc2c(c1)=NC(=[N+]1CCOCC1)/C(=C/c1sc(=S)[nH]c1O)C=2
InChIInChI=1S/C18H17N3O3S2/c1-23-13-3-2-11-8-12(9-15-17(22)20-18(25)26-15)16(19-14(11)10-13)21-4-6-24-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22,25)/p+1
InChIKeyPTQLQVYOKXZJGW-UHFFFAOYSA-O
MW388.49 g/mol
LogP1.46
Rot. Bonds2

About 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione

4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 135830689) has the molecular formula C18H18N3O3S2+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
PubChem CID135830689
Molecular FormulaC18H18N3O3S2+
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC Name4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc2c(c1)=NC(=[N+]1CCOCC1)/C(=C/c1sc(=S)[nH]c1O)C=2
InChIInChI=1S/C18H17N3O3S2/c1-23-13-3-2-11-8-12(9-15-17(22)20-18(25)26-15)16(19-14(11)10-13)21-4-6-24-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22,25)/p+1
InChIKeyPTQLQVYOKXZJGW-UHFFFAOYSA-O
XLogP1.46
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione (CID 135830689) is 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione is COc1ccc2c(c1)=NC(=[N+]1CCOCC1)/C(=C/c1sc(=S)[nH]c1O)C=2.
What is the InChIKey of 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is PTQLQVYOKXZJGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3S2/c1-23-13-3-2-11-8-12(9-15-17(22)20-18(25)26-15)16(19-14(11)10-13)21-4-6-24-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22,25)/p+1.
What are the key properties of 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 388.49 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 135830689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).