[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate

C18H15N3O4S — CID 7866099

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O4S/c1-12-5-7-14(8-6-12)19-18-20-15(11-26-18)10-25-17(22)13-3-2-4-16(9-13)21(23)24/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyZWEDJTNPWNXLLP-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.46
Rot. Bonds6

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate (PubChem CID 7866099) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
PubChem CID7866099
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O4S/c1-12-5-7-14(8-6-12)19-18-20-15(11-26-18)10-25-17(22)13-3-2-4-16(9-13)21(23)24/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyZWEDJTNPWNXLLP-UHFFFAOYSA-N
XLogP4.46
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2552631

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate (CID 7866099) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate is Cc1ccc(Nc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The InChIKey is ZWEDJTNPWNXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-12-5-7-14(8-6-12)19-18-20-15(11-26-18)10-25-17(22)13-3-2-4-16(9-13)21(23)24/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate has a molecular weight of 369.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 7866099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).