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

C22H20ClN3O6S — CID 55316387

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN3O6S/c1-12-7-13(2)20(17(23)8-12)25(14(3)27)22-24-16(11-33-22)10-32-21(28)15-5-6-19(31-4)18(9-15)26(29)30/h5-9,11H,10H2,1-4H3
InChIKeyHXPYXYUMDWAYPS-UHFFFAOYSA-N
MW489.94 g/mol
LogP5.37
Rot. Bonds7

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

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (PubChem CID 55316387) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
PubChem CID55316387
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN3O6S/c1-12-7-13(2)20(17(23)8-12)25(14(3)27)22-24-16(11-33-22)10-32-21(28)15-5-6-19(31-4)18(9-15)26(29)30/h5-9,11H,10H2,1-4H3
InChIKeyHXPYXYUMDWAYPS-UHFFFAOYSA-N
XLogP5.37
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.37
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'}

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Related Compounds

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (CID 55316387) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is HXPYXYUMDWAYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-12-7-13(2)20(17(23)8-12)25(14(3)27)22-24-16(11-33-22)10-32-21(28)15-5-6-19(31-4)18(9-15)26(29)30/h5-9,11H,10H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 489.94 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 55316387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).