[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate

C21H18BrClN2O3S — CID 55315093

IUPAC[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2cc(Br)ccc2Cl)cs1)c1cccc(C)c1C
InChIInChI=1S/C21H18BrClN2O3S/c1-12-5-4-6-19(13(12)2)25(14(3)26)21-24-16(11-29-21)10-28-20(27)17-9-15(22)7-8-18(17)23/h4-9,11H,10H2,1-3H3
InChIKeyHMEFJBDHVAYOHK-UHFFFAOYSA-N
MW493.81 g/mol
LogP6.22
Rot. Bonds5

About [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate (PubChem CID 55315093) has the molecular formula C21H18BrClN2O3S and a molecular weight of 493.81 g/mol. Its IUPAC name is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
PubChem CID55315093
Molecular FormulaC21H18BrClN2O3S
Molecular Weight493.81 g/mol
Exact Mass491.99
IUPAC Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2cc(Br)ccc2Cl)cs1)c1cccc(C)c1C
InChIInChI=1S/C21H18BrClN2O3S/c1-12-5-4-6-19(13(12)2)25(14(3)26)21-24-16(11-29-21)10-28-20(27)17-9-15(22)7-8-18(17)23/h4-9,11H,10H2,1-3H3
InChIKeyHMEFJBDHVAYOHK-UHFFFAOYSA-N
XLogP6.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.81
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
N-[4-[(2,6-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 24684744
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 55315666
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 55391377
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl (Z)-2-methylpent-2-enoate
CID 56511208
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate
CID 55308970
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531141

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate (CID 55315093) is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate is CC(=O)N(c1nc(COC(=O)c2cc(Br)ccc2Cl)cs1)c1cccc(C)c1C.
What is the InChIKey of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate?
The InChIKey is HMEFJBDHVAYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O3S/c1-12-5-4-6-19(13(12)2)25(14(3)26)21-24-16(11-29-21)10-28-20(27)17-9-15(22)7-8-18(17)23/h4-9,11H,10H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate?
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate has a molecular weight of 493.81 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 55315093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).