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

C36H35ClN4O3S — CID 86700385

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H35ClN4O3S/c1-8-43-35(42)32(44-36(4,5)6)29-21(3)17-27-33(30(29)22-10-13-25(37)14-11-22)45-34(40-27)26-15-9-20(2)31(39-26)23-12-16-28-24(18-23)19-38-41(28)7/h9-19,32H,8H2,1-7H3/t32-/m0/s1
InChIKeyBTIARVXKTSZBDF-YTTGMZPUSA-N
MW639.22 g/mol
LogP9.27
Rot. Bonds7

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700385) has the molecular formula C36H35ClN4O3S and a molecular weight of 639.22 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700385
Molecular FormulaC36H35ClN4O3S
Molecular Weight639.22 g/mol
Exact Mass638.21
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H35ClN4O3S/c1-8-43-35(42)32(44-36(4,5)6)29-21(3)17-27-33(30(29)22-10-13-25(37)14-11-22)45-34(40-27)26-15-9-20(2)31(39-26)23-12-16-28-24(18-23)19-38-41(28)7/h9-19,32H,8H2,1-7H3/t32-/m0/s1
InChIKeyBTIARVXKTSZBDF-YTTGMZPUSA-N
XLogP9.27
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-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)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700385) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-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(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BTIARVXKTSZBDF-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35ClN4O3S/c1-8-43-35(42)32(44-36(4,5)6)29-21(3)17-27-33(30(29)22-10-13-25(37)14-11-22)45-34(40-27)26-15-9-20(2)31(39-26)23-12-16-28-24(18-23)19-38-41(28)7/h9-19,32H,8H2,1-7H3/t32-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 639.22 g/mol, XLogP of 9.27, 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)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).