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

C35H31ClF2N4O3S — CID 86700150

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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(-c3ccnc(-c4ccc5c(cnn5C(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H31ClF2N4O3S/c1-6-44-33(43)30(45-35(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)46-32(41-26)22-13-14-39-25(17-22)21-9-12-27-23(16-21)18-40-42(27)34(37)38/h7-18,30,34H,6H2,1-5H3/t30-/m0/s1
InChIKeyJOHFFHODGCGDTK-PMERELPUSA-N
MW661.17 g/mol
LogP9.82
Rot. Bonds8

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

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700150) has the molecular formula C35H31ClF2N4O3S and a molecular weight of 661.17 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700150
Molecular FormulaC35H31ClF2N4O3S
Molecular Weight661.17 g/mol
Exact Mass660.18
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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(-c3ccnc(-c4ccc5c(cnn5C(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H31ClF2N4O3S/c1-6-44-33(43)30(45-35(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)46-32(41-26)22-13-14-39-25(17-22)21-9-12-27-23(16-21)18-40-42(27)34(37)38/h7-18,30,34H,6H2,1-5H3/t30-/m0/s1
InChIKeyJOHFFHODGCGDTK-PMERELPUSA-N
XLogP9.82
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700150) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-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(-c3ccnc(-c4ccc5c(cnn5C(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JOHFFHODGCGDTK-PMERELPUSA-N. The full InChI is InChI=1S/C35H31ClF2N4O3S/c1-6-44-33(43)30(45-35(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)46-32(41-26)22-13-14-39-25(17-22)21-9-12-27-23(16-21)18-40-42(27)34(37)38/h7-18,30,34H,6H2,1-5H3/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 661.17 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).