3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate

C23H19N5O3S — CID 11091547

IUPAC3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(C)c(-[n+]2noc([O-])c2-c2csc(NCc3ccc4cccnc4c3O)n2)c1
InChIInChI=1S/C23H19N5O3S/c1-13-5-6-14(2)18(10-13)28-20(22(30)31-27-28)17-12-32-23(26-17)25-11-16-8-7-15-4-3-9-24-19(15)21(16)29/h3-10,12H,11H2,1-2H3,(H2-,25,26,27,29,30)
InChIKeyGNTZJUCHJMEYGD-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.63
Rot. Bonds5

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

3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate (PubChem CID 11091547) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
PubChem CID11091547
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(C)c(-[n+]2noc([O-])c2-c2csc(NCc3ccc4cccnc4c3O)n2)c1
InChIInChI=1S/C23H19N5O3S/c1-13-5-6-14(2)18(10-13)28-20(22(30)31-27-28)17-12-32-23(26-17)25-11-16-8-7-15-4-3-9-24-19(15)21(16)29/h3-10,12H,11H2,1-2H3,(H2-,25,26,27,29,30)
InChIKeyGNTZJUCHJMEYGD-UHFFFAOYSA-N
XLogP3.63
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 10906423
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one
CID 10972067
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 10917306
7-[[2-(dimethylamino)ethylamino]methyl]quinolin-8-ol
CID 51353009
4-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
CID 17473672
7-propylquinolin-8-ol
CID 11604513
3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 10092800
5-methyl-N-(quinolin-8-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 79002594
oxolan-2-ylmethyl N-[(8-hydroxyquinolin-7-yl)methyl]carbamate
CID 154770124
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(8-hydroxyquinolin-7-yl)methyl]propanamide
CID 127266617
4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
CID 10067270
2-(2,4-dimethylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 18581453

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate (CID 11091547) is 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate is Cc1ccc(C)c(-[n+]2noc([O-])c2-c2csc(NCc3ccc4cccnc4c3O)n2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
The InChIKey is GNTZJUCHJMEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-13-5-6-14(2)18(10-13)28-20(22(30)31-27-28)17-12-32-23(26-17)25-11-16-8-7-15-4-3-9-24-19(15)21(16)29/h3-10,12H,11H2,1-2H3,(H2-,25,26,27,29,30).
What are the key properties of 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate?
3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate has a molecular weight of 445.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 11091547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).