ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H26ClFN2O5S — CID 86700202

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc([N+](=O)[O-])c(F)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClFN2O5S/c1-6-36-27(33)24(37-28(3,4)5)22-15(2)13-20-25(23(22)16-7-10-18(29)11-8-16)38-26(31-20)17-9-12-21(32(34)35)19(30)14-17/h7-14,24H,6H2,1-5H3/t24-/m0/s1
InChIKeyHFRKBCNWCCAYPT-DEOSSOPVSA-N
MW557.04 g/mol
LogP8.06
Rot. Bonds7

About ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700202) has the molecular formula C28H26ClFN2O5S and a molecular weight of 557.04 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700202
Molecular FormulaC28H26ClFN2O5S
Molecular Weight557.04 g/mol
Exact Mass556.12
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc([N+](=O)[O-])c(F)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClFN2O5S/c1-6-36-27(33)24(37-28(3,4)5)22-15(2)13-20-25(23(22)16-7-10-18(29)11-8-16)38-26(31-20)17-9-12-21(32(34)35)19(30)14-17/h7-14,24H,6H2,1-5H3/t24-/m0/s1
InChIKeyHFRKBCNWCCAYPT-DEOSSOPVSA-N
XLogP8.06
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.04
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700202) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc([N+](=O)[O-])c(F)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HFRKBCNWCCAYPT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26ClFN2O5S/c1-6-36-27(33)24(37-28(3,4)5)22-15(2)13-20-25(23(22)16-7-10-18(29)11-8-16)38-26(31-20)17-9-12-21(32(34)35)19(30)14-17/h7-14,24H,6H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 557.04 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).