[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate

C17H14N2O6S2 — CID 9364416

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc([N+](=O)[O-])s3)cs2)c1OC
InChIInChI=1S/C17H14N2O6S2/c1-23-12-5-3-4-11(15(12)24-2)16-18-10(9-26-16)8-25-17(20)13-6-7-14(27-13)19(21)22/h3-7,9H,8H2,1-2H3
InChIKeyZBZCMZXYKNUKKO-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.15
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate (PubChem CID 9364416) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
PubChem CID9364416
Molecular FormulaC17H14N2O6S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc([N+](=O)[O-])s3)cs2)c1OC
InChIInChI=1S/C17H14N2O6S2/c1-23-12-5-3-4-11(15(12)24-2)16-18-10(9-26-16)8-25-17(20)13-6-7-14(27-13)19(21)22/h3-7,9H,8H2,1-2H3
InChIKeyZBZCMZXYKNUKKO-UHFFFAOYSA-N
XLogP4.15
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364403
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605080
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765688
2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 60586449
2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
CID 52618910

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate (CID 9364416) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate is COc1cccc(-c2nc(COC(=O)c3ccc([N+](=O)[O-])s3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is ZBZCMZXYKNUKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-23-12-5-3-4-11(15(12)24-2)16-18-10(9-26-16)8-25-17(20)13-6-7-14(27-13)19(21)22/h3-7,9H,8H2,1-2H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).