ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate

C16H15Cl2N3O4S — CID 163845090

IUPACethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2S1(=O)=O
InChIInChI=1S/C16H15Cl2N3O4S/c1-3-25-15(22)9(2)21-8-11-5-4-10(6-13(11)26(21,23)24)14-12(17)7-19-16(18)20-14/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyOPLOZUVGGHLNFN-SECBINFHSA-N
MW416.29 g/mol
LogP2.91
Rot. Bonds4

About ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate

ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (PubChem CID 163845090) has the molecular formula C16H15Cl2N3O4S and a molecular weight of 416.29 g/mol. Its IUPAC name is ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
PubChem CID163845090
Molecular FormulaC16H15Cl2N3O4S
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Nameethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2S1(=O)=O
InChIInChI=1S/C16H15Cl2N3O4S/c1-3-25-15(22)9(2)21-8-11-5-4-10(6-13(11)26(21,23)24)14-12(17)7-19-16(18)20-14/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyOPLOZUVGGHLNFN-SECBINFHSA-N
XLogP2.91
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 168795405
tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
CID 170142060
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid
CID 170142061
(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
CID 129077757
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353
(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 129053080
7-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956298
N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 140960847
2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one
CID 129077676
tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate
CID 129053382
1-(2-aminopropyl)-4-(2,5-dichloropyrimidin-4-yl)imidazole-2-carboxylic acid
CID 129116759

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (CID 163845090) is ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is CCOC(=O)[C@@H](C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2S1(=O)=O.
What is the InChIKey of ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The InChIKey is OPLOZUVGGHLNFN-SECBINFHSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4S/c1-3-25-15(22)9(2)21-8-11-5-4-10(6-13(11)26(21,23)24)14-12(17)7-19-16(18)20-14/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate has a molecular weight of 416.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is sourced from PubChem (CID 163845090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).