[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

C23H23N3O7S — CID 35484177

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H23N3O7S/c1-4-32-20-10-18(26(29)30)17(9-19(20)31-3)23(28)33-12-16-13-34-22(25-16)11-21(27)24-15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3,(H,24,27)
InChIKeyDQVMNUQMQYRVFZ-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.31
Rot. Bonds10

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 35484177) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID35484177
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H23N3O7S/c1-4-32-20-10-18(26(29)30)17(9-19(20)31-3)23(28)33-12-16-13-34-22(25-16)11-21(27)24-15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3,(H,24,27)
InChIKeyDQVMNUQMQYRVFZ-UHFFFAOYSA-N
XLogP4.31
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
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-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
CID 30043959
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350202
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 33256257
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylindole-3-carboxylate
CID 24523010
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 35484177) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is DQVMNUQMQYRVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-4-32-20-10-18(26(29)30)17(9-19(20)31-3)23(28)33-12-16-13-34-22(25-16)11-21(27)24-15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3,(H,24,27).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 485.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 35484177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).