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

C24H27NO4S — CID 7785817

IUPAC[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1OCC
InChIInChI=1S/C24H27NO4S/c1-5-27-21-12-11-19(13-22(21)28-6-2)24(26)29-14-20-15-30-23(25-20)18-9-7-17(8-10-18)16(3)4/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyAHLLUVBQWRMXBQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.09
Rot. Bonds9

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

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate (PubChem CID 7785817) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
PubChem CID7785817
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1OCC
InChIInChI=1S/C24H27NO4S/c1-5-27-21-12-11-19(13-22(21)28-6-2)24(26)29-14-20-15-30-23(25-20)18-9-7-17(8-10-18)16(3)4/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyAHLLUVBQWRMXBQ-UHFFFAOYSA-N
XLogP6.09
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[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-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927

Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate?
The IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate (CID 7785817) is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate.
What is the SMILES notation for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate?
The canonical SMILES for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1OCC.
What is the InChIKey of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate?
The InChIKey is AHLLUVBQWRMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-5-27-21-12-11-19(13-22(21)28-6-2)24(26)29-14-20-15-30-23(25-20)18-9-7-17(8-10-18)16(3)4/h7-13,15-16H,5-6,14H2,1-4H3.
What are the key properties of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate?
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate has a molecular weight of 425.55 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-diethoxybenzoate is sourced from PubChem (CID 7785817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).