methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate

C20H15Cl2NO4S — CID 30926944

IUPACmethyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](OC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)c1ccccc1
InChIInChI=1S/C20H15Cl2NO4S/c1-26-20(25)18(12-6-3-2-4-7-12)27-16(24)10-13-11-28-19(23-13)17-14(21)8-5-9-15(17)22/h2-9,11,18H,10H2,1H3/t18-/m0/s1
InChIKeyAAAKYCNLLRCKCK-SFHVURJKSA-N
MW436.32 g/mol
LogP5.12
Rot. Bonds6

About methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate

methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate (PubChem CID 30926944) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate
PubChem CID30926944
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Namemethyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](OC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)c1ccccc1
InChIInChI=1S/C20H15Cl2NO4S/c1-26-20(25)18(12-6-3-2-4-7-12)27-16(24)10-13-11-28-19(23-13)17-14(21)8-5-9-15(17)22/h2-9,11,18H,10H2,1H3/t18-/m0/s1
InChIKeyAAAKYCNLLRCKCK-SFHVURJKSA-N
XLogP5.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2-chloro-6-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 113456409
ethyl 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 80574224
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8602963
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
methyl 2-[2-(3-chloro-2-pyridinyl)-1,3-thiazol-4-yl]acetate
CID 103442928
(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]methanol
CID 66801740
2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 8744734
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
N-(3-acetylphenyl)-2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 9095733
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate (CID 30926944) is methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate is COC(=O)[C@@H](OC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate?
The InChIKey is AAAKYCNLLRCKCK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-26-20(25)18(12-6-3-2-4-7-12)27-16(24)10-13-11-28-19(23-13)17-14(21)8-5-9-15(17)22/h2-9,11,18H,10H2,1H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate?
methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate has a molecular weight of 436.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 30926944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).