[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate

C20H19N3O5S — CID 39951684

IUPAC[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cs1
InChIInChI=1S/C20H19N3O5S/c1-22(2)17-9-8-14(23(25)26)10-16(17)20(24)28-11-13-12-29-19(21-13)15-6-4-5-7-18(15)27-3/h4-10,12H,11H2,1-3H3
InChIKeyGHYILLJMPYNWSI-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.15
Rot. Bonds7

About [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 39951684) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
PubChem CID39951684
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cs1
InChIInChI=1S/C20H19N3O5S/c1-22(2)17-9-8-14(23(25)26)10-16(17)20(24)28-11-13-12-29-19(21-13)15-6-4-5-7-18(15)27-3/h4-10,12H,11H2,1-3H3
InChIKeyGHYILLJMPYNWSI-UHFFFAOYSA-N
XLogP4.15
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 16523605
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
CID 27751529
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloropyridine-4-carboxylate
CID 38230614
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364416

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate (CID 39951684) is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate is COc1ccccc1-c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cs1.
What is the InChIKey of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is GHYILLJMPYNWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-22(2)17-9-8-14(23(25)26)10-16(17)20(24)28-11-13-12-29-19(21-13)15-6-4-5-7-18(15)27-3/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate?
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 413.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 39951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).