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

C22H24N2O3S — CID 7175653

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(OCC(C)C)cc3)cs2)cc1
InChIInChI=1S/C22H24N2O3S/c1-15(2)12-26-20-10-6-17(7-11-20)21(25)27-13-19-14-28-22(24-19)23-18-8-4-16(3)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24)
InChIKeyKIRJPIFZMGAEHG-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.59
Rot. Bonds8

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate (PubChem CID 7175653) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
PubChem CID7175653
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(OCC(C)C)cc3)cs2)cc1
InChIInChI=1S/C22H24N2O3S/c1-15(2)12-26-20-10-6-17(7-11-20)21(25)27-13-19-14-28-22(24-19)23-18-8-4-16(3)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24)
InChIKeyKIRJPIFZMGAEHG-UHFFFAOYSA-N
XLogP5.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 24669787
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 8874317
[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-(4-chlorophenyl)-4-oxobutanoate
CID 7668806

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate (CID 7175653) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate is Cc1ccc(Nc2nc(COC(=O)c3ccc(OCC(C)C)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate?
The InChIKey is KIRJPIFZMGAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-15(2)12-26-20-10-6-17(7-11-20)21(25)27-13-19-14-28-22(24-19)23-18-8-4-16(3)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate has a molecular weight of 396.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7175653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).