[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

C22H21N3O5S — CID 33353092

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2c(C)cccc2[N+](=O)[O-])cs1)c1ccc(C)cc1C
InChIInChI=1S/C22H21N3O5S/c1-13-8-9-18(15(3)10-13)24(16(4)26)22-23-17(12-31-22)11-30-21(27)20-14(2)6-5-7-19(20)25(28)29/h5-10,12H,11H2,1-4H3
InChIKeyVXOLFKGHFKUONO-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.02
Rot. Bonds6

About [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (PubChem CID 33353092) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
PubChem CID33353092
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2c(C)cccc2[N+](=O)[O-])cs1)c1ccc(C)cc1C
InChIInChI=1S/C22H21N3O5S/c1-13-8-9-18(15(3)10-13)24(16(4)26)22-23-17(12-31-22)11-30-21(27)20-14(2)6-5-7-19(20)25(28)29/h5-10,12H,11H2,1-4H3
InChIKeyVXOLFKGHFKUONO-UHFFFAOYSA-N
XLogP5.02
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851559
N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 38897729
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
N-(2,4-dimethylphenyl)-N-[4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 52728153
1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038270
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (CID 33353092) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate is CC(=O)N(c1nc(COC(=O)c2c(C)cccc2[N+](=O)[O-])cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The InChIKey is VXOLFKGHFKUONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-13-8-9-18(15(3)10-13)24(16(4)26)22-23-17(12-31-22)11-30-21(27)20-14(2)6-5-7-19(20)25(28)29/h5-10,12H,11H2,1-4H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate has a molecular weight of 439.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33353092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).