[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate

C20H18ClNO3S — CID 7846114

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1ccc(-c2nc(COC(=O)COc3ccc(Cl)c(C)c3)cs2)cc1
InChIInChI=1S/C20H18ClNO3S/c1-13-3-5-15(6-4-13)20-22-16(12-26-20)10-25-19(23)11-24-17-7-8-18(21)14(2)9-17/h3-9,12H,10-11H2,1-2H3
InChIKeyODIKBQWVCYLMJZ-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.20
Rot. Bonds6

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7846114) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7846114
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1ccc(-c2nc(COC(=O)COc3ccc(Cl)c(C)c3)cs2)cc1
InChIInChI=1S/C20H18ClNO3S/c1-13-3-5-15(6-4-13)20-22-16(12-26-20)10-25-19(23)11-24-17-7-8-18(21)14(2)9-17/h3-9,12H,10-11H2,1-2H3
InChIKeyODIKBQWVCYLMJZ-UHFFFAOYSA-N
XLogP5.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9404250
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 24631245
2-(4-chloro-3-methylphenoxy)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108761245
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819706
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 35341887
2-(4-chloro-3-methylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 43843190
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753509
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527252
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate (CID 7846114) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate is Cc1ccc(-c2nc(COC(=O)COc3ccc(Cl)c(C)c3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is ODIKBQWVCYLMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-13-3-5-15(6-4-13)20-22-16(12-26-20)10-25-19(23)11-24-17-7-8-18(21)14(2)9-17/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 387.89 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7846114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).