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

C22H19ClN2O4S — CID 31201180

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H19ClN2O4S/c1-3-25(14(2)26)22-24-17(13-30-22)12-29-21(28)19-7-5-4-6-18(19)20(27)15-8-10-16(23)11-9-15/h4-11,13H,3,12H2,1-2H3
InChIKeyBIQRYBJSOVWOKR-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.76
Rot. Bonds7

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

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate (PubChem CID 31201180) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
PubChem CID31201180
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H19ClN2O4S/c1-3-25(14(2)26)22-24-17(13-30-22)12-29-21(28)19-7-5-4-6-18(19)20(27)15-8-10-16(23)11-9-15/h4-11,13H,3,12H2,1-2H3
InChIKeyBIQRYBJSOVWOKR-UHFFFAOYSA-N
XLogP4.76
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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 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-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
[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 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 33344632
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 31203741
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-phenylpyrazolidine-3-carboxylate
CID 52987016

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate (CID 31201180) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate is CCN(C(C)=O)c1nc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate?
The InChIKey is BIQRYBJSOVWOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-3-25(14(2)26)22-24-17(13-30-22)12-29-21(28)19-7-5-4-6-18(19)20(27)15-8-10-16(23)11-9-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate has a molecular weight of 442.92 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 31201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).