[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate

C23H25N3O5S2 — CID 55315496

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)cs1
InChIInChI=1S/C23H25N3O5S2/c1-4-25(17(3)27)23-24-19(16-32-23)15-31-22(28)18-10-9-13-21(14-18)33(29,30)26(5-2)20-11-7-6-8-12-20/h6-14,16H,4-5,15H2,1-3H3
InChIKeyKKEVIUFOYQGPOG-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.09
Rot. Bonds9

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 55315496) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID55315496
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)cs1
InChIInChI=1S/C23H25N3O5S2/c1-4-25(17(3)27)23-24-19(16-32-23)15-31-22(28)18-10-9-13-21(14-18)33(29,30)26(5-2)20-11-7-6-8-12-20/h6-14,16H,4-5,15H2,1-3H3
InChIKeyKKEVIUFOYQGPOG-UHFFFAOYSA-N
XLogP4.09
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 42986329
(2-methyl-1,3-thiazol-4-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577675
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
ethyl 4-[[3-(diethylsulfamoyl)benzoyl]oxymethyl]-1,3-thiazole-2-carboxylate
CID 55648863
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55509051
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 55315496) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate is CCN(C(C)=O)c1nc(COC(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KKEVIUFOYQGPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-4-25(17(3)27)23-24-19(16-32-23)15-31-22(28)18-10-9-13-21(14-18)33(29,30)26(5-2)20-11-7-6-8-12-20/h6-14,16H,4-5,15H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 487.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55315496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).