[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate

C21H19NO5S — CID 7753509

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H19NO5S/c1-14-3-6-16(7-4-14)21-22-17(13-28-21)11-27-20(24)12-26-18-8-5-15(10-23)9-19(18)25-2/h3-10,13H,11-12H2,1-2H3
InChIKeyKIXFLKMCJKRIQP-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.06
Rot. Bonds8

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753509) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753509
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H19NO5S/c1-14-3-6-16(7-4-14)21-22-17(13-28-21)11-27-20(24)12-26-18-8-5-15(10-23)9-19(18)25-2/h3-10,13H,11-12H2,1-2H3
InChIKeyKIXFLKMCJKRIQP-UHFFFAOYSA-N
XLogP4.06
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 2446566
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954277
3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 30767545
3-methoxy-4-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 51297612
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 7846114
4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 32758569
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753509) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)OCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is KIXFLKMCJKRIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14-3-6-16(7-4-14)21-22-17(13-28-21)11-27-20(24)12-26-18-8-5-15(10-23)9-19(18)25-2/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 397.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).