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

C20H18N2O4S — CID 2127949

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate
SMILESCc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1
InChIInChI=1S/C20H18N2O4S/c1-14-2-6-16(7-3-14)21-20-22-17(13-27-20)11-26-19(24)12-25-18-8-4-15(10-23)5-9-18/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyXPDAVXLVGXYYMR-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.13
Rot. Bonds8

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate (PubChem CID 2127949) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate
PubChem CID2127949
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate
SMILESCc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1
InChIInChI=1S/C20H18N2O4S/c1-14-2-6-16(7-3-14)21-20-22-17(13-27-20)11-26-19(24)12-25-18-8-4-15(10-23)5-9-18/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyXPDAVXLVGXYYMR-UHFFFAOYSA-N
XLogP4.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 2381436
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CID 2814831
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CID 2671505
CID 2671505
CID 3595866
CID 3595866
CID 3074901
CID 3074901
CID 2357547
CID 2357547
CID 2116264
CID 2116264
CID 41962431
CID 41962431
CID 3024715
CID 3024715
CID 3074894
CID 3074894
CID 3074895
CID 3074895
CID 3074896
CID 3074896

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate (CID 2127949) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate is Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate?
The InChIKey is XPDAVXLVGXYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-14-2-6-16(7-3-14)21-20-22-17(13-27-20)11-26-19(24)12-25-18-8-4-15(10-23)5-9-18/h2-10,13H,11-12H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-formylphenoxy)acetate has a molecular weight of 382.44 g/mol, XLogP of 4.13, 8 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 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 2127949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).