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

C28H26Cl2F2N2O3S — CID 86700347

IUPACethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F2N2O3S/c1-6-36-27(35)23(37-28(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(29)10-8-15)38-26(34-19)17-12-20(30)33-13-18(17)25(31)32/h7-13,23,25H,6H2,1-5H3/t23-/m0/s1
InChIKeyYWGDPEWQTHBYEH-QHCPKHFHSA-N
MW579.50 g/mol
LogP9.00
Rot. Bonds7

About ethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700347) has the molecular formula C28H26Cl2F2N2O3S and a molecular weight of 579.50 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700347
Molecular FormulaC28H26Cl2F2N2O3S
Molecular Weight579.50 g/mol
Exact Mass578.10
IUPAC Nameethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F2N2O3S/c1-6-36-27(35)23(37-28(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(29)10-8-15)38-26(34-19)17-12-20(30)33-13-18(17)25(31)32/h7-13,23,25H,6H2,1-5H3/t23-/m0/s1
InChIKeyYWGDPEWQTHBYEH-QHCPKHFHSA-N
XLogP9.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 59.00
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-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700347) is ethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is YWGDPEWQTHBYEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O3S/c1-6-36-27(35)23(37-28(3,4)5)21-14(2)11-19-24(22(21)15-7-9-16(29)10-8-15)38-26(34-19)17-12-20(30)33-13-18(17)25(31)32/h7-13,23,25H,6H2,1-5H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[2-chloro-5-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 579.50 g/mol, XLogP of 9.00, 7 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-(difluoromethyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).