[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate

C22H23NO2S — CID 7794310

IUPAC[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1C
InChIInChI=1S/C22H23NO2S/c1-14(2)17-7-9-18(10-8-17)21-23-20(13-26-21)12-25-22(24)19-6-5-15(3)16(4)11-19/h5-11,13-14H,12H2,1-4H3
InChIKeyKKHMZAZPJOJOLS-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.91
Rot. Bonds5

About [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate (PubChem CID 7794310) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
PubChem CID7794310
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1C
InChIInChI=1S/C22H23NO2S/c1-14(2)17-7-9-18(10-8-17)21-23-20(13-26-21)12-25-22(24)19-6-5-15(3)16(4)11-19/h5-11,13-14H,12H2,1-4H3
InChIKeyKKHMZAZPJOJOLS-UHFFFAOYSA-N
XLogP5.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate with MolForge

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Related Compounds

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7905830
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 7234387
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885532
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697

Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate?
The IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate (CID 7794310) is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate?
The canonical SMILES for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1C.
What is the InChIKey of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate?
The InChIKey is KKHMZAZPJOJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-14(2)17-7-9-18(10-8-17)21-23-20(13-26-21)12-25-22(24)19-6-5-15(3)16(4)11-19/h5-11,13-14H,12H2,1-4H3.
What are the key properties of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate?
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate has a molecular weight of 365.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate is sourced from PubChem (CID 7794310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).