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

C22H20N2O5S2 — CID 55505779

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)c1ccccc1SCc1csc(C)n1
InChIInChI=1S/C22H20N2O5S2/c1-14-23-15(12-30-14)13-31-19-10-6-4-8-17(19)22(27)29-11-20(25)24-21(26)16-7-3-5-9-18(16)28-2/h3-10,12H,11,13H2,1-2H3,(H,24,25,26)
InChIKeyVQVYONGZBFZXKI-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.87
Rot. Bonds8

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

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55505779) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID55505779
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)c1ccccc1SCc1csc(C)n1
InChIInChI=1S/C22H20N2O5S2/c1-14-23-15(12-30-14)13-31-19-10-6-4-8-17(19)22(27)29-11-20(25)24-21(26)16-7-3-5-9-18(16)28-2/h3-10,12H,11,13H2,1-2H3,(H,24,25,26)
InChIKeyVQVYONGZBFZXKI-UHFFFAOYSA-N
XLogP3.87
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612698
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612685
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607035
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46508388
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612699
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612707
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612688
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607063
methyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]oxymethyl]furan-3-carboxylate
CID 55510233
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 55505779) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is COc1ccccc1C(=O)NC(=O)COC(=O)c1ccccc1SCc1csc(C)n1.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is VQVYONGZBFZXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-14-23-15(12-30-14)13-31-19-10-6-4-8-17(19)22(27)29-11-20(25)24-21(26)16-7-3-5-9-18(16)28-2/h3-10,12H,11,13H2,1-2H3,(H,24,25,26).
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55505779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).