4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one

C22H18N5O3S+ — CID 10972067

IUPAC4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccccc1-[n+]1[nH]oc(=O)c1-c1csc(NCc2ccc3cccnc3c2O)n1
InChIInChI=1S/C22H17N5O3S/c1-13-5-2-3-7-17(13)27-19(21(29)30-26-27)16-12-31-22(25-16)24-11-15-9-8-14-6-4-10-23-18(14)20(15)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1
InChIKeyWMGYXCKIENFEEH-UHFFFAOYSA-O
MW432.49 g/mol
LogP3.54
Rot. Bonds5

About 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 10972067) has the molecular formula C22H18N5O3S+ and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID10972067
Molecular FormulaC22H18N5O3S+
Molecular Weight432.49 g/mol
Exact Mass432.11
IUPAC Name4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccccc1-[n+]1[nH]oc(=O)c1-c1csc(NCc2ccc3cccnc3c2O)n1
InChIInChI=1S/C22H17N5O3S/c1-13-5-2-3-7-17(13)27-19(21(29)30-26-27)16-12-31-22(25-16)24-11-15-9-8-14-6-4-10-23-18(14)20(15)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1
InChIKeyWMGYXCKIENFEEH-UHFFFAOYSA-O
XLogP3.54
TPSA107.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one (CID 10972067) is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one is Cc1ccccc1-[n+]1[nH]oc(=O)c1-c1csc(NCc2ccc3cccnc3c2O)n1.
What is the InChIKey of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is WMGYXCKIENFEEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O3S/c1-13-5-2-3-7-17(13)27-19(21(29)30-26-27)16-12-31-22(25-16)24-11-15-9-8-14-6-4-10-23-18(14)20(15)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1.
What are the key properties of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 432.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10972067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).