(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

C20H18N2O7S — CID 55340489

IUPAC(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O7S/c1-26-14-5-7-16(15(10-14)22(24)25)29-19(23)9-13-11-30-20(21-13)12-4-6-17(27-2)18(8-12)28-3/h4-8,10-11H,9H2,1-3H3
InChIKeyIEGIXCCKNBVOKD-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.89
Rot. Bonds8

About (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55340489) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID55340489
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O7S/c1-26-14-5-7-16(15(10-14)22(24)25)29-19(23)9-13-11-30-20(21-13)12-4-6-17(27-2)18(8-12)28-3/h4-8,10-11H,9H2,1-3H3
InChIKeyIEGIXCCKNBVOKD-UHFFFAOYSA-N
XLogP3.89
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.89
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 26881766
(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 8764004
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55391458
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 46401344
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55340489) is (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is COc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is IEGIXCCKNBVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-26-14-5-7-16(15(10-14)22(24)25)29-19(23)9-13-11-30-20(21-13)12-4-6-17(27-2)18(8-12)28-3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 430.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).