[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate

C22H20Cl2N2O3S2 — CID 42016446

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)c1
InChIInChI=1S/C22H20Cl2N2O3S2/c1-12-7-13(2)20(19(24)8-12)26(14(3)27)22-25-15(11-31-22)10-29-21(28)17-9-16(30-4)5-6-18(17)23/h5-9,11H,10H2,1-4H3
InChIKeyKGOVNQJFPYQAPJ-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.83
Rot. Bonds6

About [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate (PubChem CID 42016446) has the molecular formula C22H20Cl2N2O3S2 and a molecular weight of 495.45 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
PubChem CID42016446
Molecular FormulaC22H20Cl2N2O3S2
Molecular Weight495.45 g/mol
Exact Mass494.03
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)c1
InChIInChI=1S/C22H20Cl2N2O3S2/c1-12-7-13(2)20(19(24)8-12)26(14(3)27)22-25-15(11-31-22)10-29-21(28)17-9-16(30-4)5-6-18(17)23/h5-9,11H,10H2,1-4H3
InChIKeyKGOVNQJFPYQAPJ-UHFFFAOYSA-N
XLogP6.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 55316387
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
CID 27803264

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate (CID 42016446) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)c1.
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is KGOVNQJFPYQAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S2/c1-12-7-13(2)20(19(24)8-12)26(14(3)27)22-25-15(11-31-22)10-29-21(28)17-9-16(30-4)5-6-18(17)23/h5-9,11H,10H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 495.45 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 42016446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).