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

C35H32ClFN4O3S — CID 86700251

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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(F)nn(C)c5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H32ClFN4O3S/c1-7-43-34(42)30(44-35(3,4)5)28-19(2)16-26-31(29(28)20-8-11-23(36)12-9-20)45-33(39-26)22-14-15-38-25(17-22)21-10-13-24-27(18-21)41(6)40-32(24)37/h8-18,30H,7H2,1-6H3/t30-/m0/s1
InChIKeyKCWRMRFOYILDKO-PMERELPUSA-N
MW643.18 g/mol
LogP9.10
Rot. Bonds7

About ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700251) has the molecular formula C35H32ClFN4O3S and a molecular weight of 643.18 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700251
Molecular FormulaC35H32ClFN4O3S
Molecular Weight643.18 g/mol
Exact Mass642.19
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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(F)nn(C)c5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H32ClFN4O3S/c1-7-43-34(42)30(44-35(3,4)5)28-19(2)16-26-31(29(28)20-8-11-23(36)12-9-20)45-33(39-26)22-14-15-38-25(17-22)21-10-13-24-27(18-21)41(6)40-32(24)37/h8-18,30H,7H2,1-6H3/t30-/m0/s1
InChIKeyKCWRMRFOYILDKO-PMERELPUSA-N
XLogP9.10
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700251) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-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(F)nn(C)c5c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KCWRMRFOYILDKO-PMERELPUSA-N. The full InChI is InChI=1S/C35H32ClFN4O3S/c1-7-43-34(42)30(44-35(3,4)5)28-19(2)16-26-31(29(28)20-8-11-23(36)12-9-20)45-33(39-26)22-14-15-38-25(17-22)21-10-13-24-27(18-21)41(6)40-32(24)37/h8-18,30H,7H2,1-6H3/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-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-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 643.18 g/mol, XLogP of 9.10, 7 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-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).