[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C22H21NO5S2 — CID 16612698

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-14-23-16(12-29-14)13-30-21-7-5-4-6-17(21)22(25)28-11-18(24)15-8-9-19(26-2)20(10-15)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyDCRYNQDBXSAQTG-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.80
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16612698) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16612698
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-14-23-16(12-29-14)13-30-21-7-5-4-6-17(21)22(25)28-11-18(24)15-8-9-19(26-2)20(10-15)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyDCRYNQDBXSAQTG-UHFFFAOYSA-N
XLogP4.80
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55505779
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612699
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607035
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16797541
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607063
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
methyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]oxymethyl]furan-3-carboxylate
CID 55510233
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612685
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46508388

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16612698) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is COc1ccc(C(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is DCRYNQDBXSAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-14-23-16(12-29-14)13-30-21-7-5-4-6-17(21)22(25)28-11-18(24)15-8-9-19(26-2)20(10-15)27-3/h4-10,12H,11,13H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 443.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16612698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).