(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C20H18N2O6S — CID 55414450

IUPAC(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)Oc3ccc([N+](=O)[O-])c(C)c3)s2)cc1OC
InChIInChI=1S/C20H18N2O6S/c1-11-9-14(6-7-15(11)22(24)25)28-20(23)18-12(2)21-19(29-18)13-5-8-16(26-3)17(10-13)27-4/h5-10H,1-4H3
InChIKeyRBYCQJSIOCVVEU-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.57
Rot. Bonds6

About (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55414450) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55414450
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)Oc3ccc([N+](=O)[O-])c(C)c3)s2)cc1OC
InChIInChI=1S/C20H18N2O6S/c1-11-9-14(6-7-15(11)22(24)25)28-20(23)18-12(2)21-19(29-18)13-5-8-16(26-3)17(10-13)27-4/h5-10H,1-4H3
InChIKeyRBYCQJSIOCVVEU-UHFFFAOYSA-N
XLogP4.57
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.57
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 55803749
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827
methyl 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]thiophene-2-carboxylate
CID 24509331
2-(3,4-dimethoxyphenyl)-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 26691272

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55414450) is (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)Oc3ccc([N+](=O)[O-])c(C)c3)s2)cc1OC.
What is the InChIKey of (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RBYCQJSIOCVVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-11-9-14(6-7-15(11)22(24)25)28-20(23)18-12(2)21-19(29-18)13-5-8-16(26-3)17(10-13)27-4/h5-10H,1-4H3.
What are the key properties of (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55414450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).