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

C22H21ClN2O4S — CID 2650639

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1csc(CC(=O)Nc2cc(C)ccc2C)n1
InChIInChI=1S/C22H21ClN2O4S/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-30-21)11-29-22(27)17-9-15(23)6-7-19(17)28-3/h4-9,12H,10-11H2,1-3H3,(H,25,26)
InChIKeyWWUPQKVSCCYLCK-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.96
Rot. Bonds7

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

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate (PubChem CID 2650639) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
PubChem CID2650639
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1csc(CC(=O)Nc2cc(C)ccc2C)n1
InChIInChI=1S/C22H21ClN2O4S/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-30-21)11-29-22(27)17-9-15(23)6-7-19(17)28-3/h4-9,12H,10-11H2,1-3H3,(H,25,26)
InChIKeyWWUPQKVSCCYLCK-UHFFFAOYSA-N
XLogP4.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[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 4-chloro-3-methylsulfonylbenzoate
CID 41423439
[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-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
CID 30043959
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
CID 55425828
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42989707
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
CID 55703829
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320535
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
methyl 3-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7291388

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate (CID 2650639) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCc1csc(CC(=O)Nc2cc(C)ccc2C)n1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate?
The InChIKey is WWUPQKVSCCYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13-4-5-14(2)18(8-13)25-20(26)10-21-24-16(12-30-21)11-29-22(27)17-9-15(23)6-7-19(17)28-3/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 5-chloro-2-methoxybenzoate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate has a molecular weight of 444.94 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).