[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate

C22H21ClN2O5S2 — CID 41423439

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)cs2)c1
InChIInChI=1S/C22H21ClN2O5S2/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-31-21)11-30-22(27)15-6-7-17(23)19(9-15)32(3,28)29/h4-9,12H,10-11H2,1-3H3,(H,25,26)
InChIKeyHGQGABSFVFSQIF-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.36
Rot. Bonds7

About [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate (PubChem CID 41423439) has the molecular formula C22H21ClN2O5S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
PubChem CID41423439
Molecular FormulaC22H21ClN2O5S2
Molecular Weight493.01 g/mol
Exact Mass492.06
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)cs2)c1
InChIInChI=1S/C22H21ClN2O5S2/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-31-21)11-30-22(27)15-6-7-17(23)19(9-15)32(3,28)29/h4-9,12H,10-11H2,1-3H3,(H,25,26)
InChIKeyHGQGABSFVFSQIF-UHFFFAOYSA-N
XLogP4.36
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
CID 2650572
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167873534
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320535
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4787016
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
CID 55703829
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 55313296
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55423443
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate (CID 41423439) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)cs2)c1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is HGQGABSFVFSQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S2/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-31-21)11-30-22(27)15-6-7-17(23)19(9-15)32(3,28)29/h4-9,12H,10-11H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 493.01 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 41423439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).