1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one

C18H17N3O5S — CID 18202279

IUPAC1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCCOc1ccc(-c2nc(Cn3cc([N+](=O)[O-])ccc3=O)cs2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-3-26-15-6-4-12(8-16(15)25-2)18-19-13(11-27-18)9-20-10-14(21(23)24)5-7-17(20)22/h4-8,10-11H,3,9H2,1-2H3
InChIKeyPIRDRGWDUAYXFZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.34
Rot. Bonds7

About 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one

1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one (PubChem CID 18202279) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
PubChem CID18202279
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCCOc1ccc(-c2nc(Cn3cc([N+](=O)[O-])ccc3=O)cs2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-3-26-15-6-4-12(8-16(15)25-2)18-19-13(11-27-18)9-20-10-14(21(23)24)5-7-17(20)22/h4-8,10-11H,3,9H2,1-2H3
InChIKeyPIRDRGWDUAYXFZ-UHFFFAOYSA-N
XLogP3.34
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 55445343
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
6-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55596334
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 30725962
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 24578370
N-(2,6-dimethylphenyl)-2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 33075282
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55483309

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one (CID 18202279) is 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one is CCOc1ccc(-c2nc(Cn3cc([N+](=O)[O-])ccc3=O)cs2)cc1OC.
What is the InChIKey of 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is PIRDRGWDUAYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-3-26-15-6-4-12(8-16(15)25-2)18-19-13(11-27-18)9-20-10-14(21(23)24)5-7-17(20)22/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one?
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 387.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 18202279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).