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

C19H16N2O3S — CID 7966447

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(C=O)cc3)cs2)cc1
InChIInChI=1S/C19H16N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyZMPNBWPMTLCYTO-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.36
Rot. Bonds6

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate (PubChem CID 7966447) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
PubChem CID7966447
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(C=O)cc3)cs2)cc1
InChIInChI=1S/C19H16N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyZMPNBWPMTLCYTO-UHFFFAOYSA-N
XLogP4.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-(2-methylpropoxy)benzoate
CID 7175653
[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 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
[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 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604193
[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-formylbenzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate (CID 7966447) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate is Cc1ccc(Nc2nc(COC(=O)c3ccc(C=O)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate?
The InChIKey is ZMPNBWPMTLCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate has a molecular weight of 352.42 g/mol, XLogP of 4.36, 6 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-formylbenzoate is sourced from PubChem (CID 7966447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).