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

C27H25Cl2FN2O3S — CID 86700343

IUPACethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-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(-c3cc(Cl)ncc3F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2FN2O3S/c1-6-34-26(33)23(35-27(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(28)10-8-15)36-25(32-19)17-12-20(29)31-13-18(17)30/h7-13,23H,6H2,1-5H3/t23-/m0/s1
InChIKeySZSSIWOSISYHRA-QHCPKHFHSA-N
MW547.48 g/mol
LogP8.20
Rot. Bonds6

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

ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700343) has the molecular formula C27H25Cl2FN2O3S and a molecular weight of 547.48 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700343
Molecular FormulaC27H25Cl2FN2O3S
Molecular Weight547.48 g/mol
Exact Mass546.09
IUPAC Nameethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-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(-c3cc(Cl)ncc3F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2FN2O3S/c1-6-34-26(33)23(35-27(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(28)10-8-15)36-25(32-19)17-12-20(29)31-13-18(17)30/h7-13,23H,6H2,1-5H3/t23-/m0/s1
InChIKeySZSSIWOSISYHRA-QHCPKHFHSA-N
XLogP8.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700343) is ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-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(-c3cc(Cl)ncc3F)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SZSSIWOSISYHRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O3S/c1-6-34-26(33)23(35-27(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(28)10-8-15)36-25(32-19)17-12-20(29)31-13-18(17)30/h7-13,23H,6H2,1-5H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 547.48 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(2-chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).