ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C34H35ClN4O3S — CID 159192103

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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(-c3ccn4ncc(C5=CCCCC5)c4n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClN4O3S/c1-6-41-33(40)29(42-34(3,4)5)27-20(2)18-26-30(28(27)22-12-14-23(35)15-13-22)43-32(38-26)25-16-17-39-31(37-25)24(19-36-39)21-10-8-7-9-11-21/h10,12-19,29H,6-9,11H2,1-5H3/t29-/m0/s1
InChIKeyXTDMXCSJSAXYGG-LJAQVGFWSA-N
MW615.20 g/mol
LogP9.01
Rot. Bonds7

About ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159192103) has the molecular formula C34H35ClN4O3S and a molecular weight of 615.20 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID159192103
Molecular FormulaC34H35ClN4O3S
Molecular Weight615.20 g/mol
Exact Mass614.21
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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(-c3ccn4ncc(C5=CCCCC5)c4n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClN4O3S/c1-6-41-33(40)29(42-34(3,4)5)27-20(2)18-26-30(28(27)22-12-14-23(35)15-13-22)43-32(38-26)25-16-17-39-31(37-25)24(19-36-39)21-10-8-7-9-11-21/h10,12-19,29H,6-9,11H2,1-5H3/t29-/m0/s1
InChIKeyXTDMXCSJSAXYGG-LJAQVGFWSA-N
XLogP9.01
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159192103) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-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(-c3ccn4ncc(C5=CCCCC5)c4n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XTDMXCSJSAXYGG-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35ClN4O3S/c1-6-41-33(40)29(42-34(3,4)5)27-20(2)18-26-30(28(27)22-12-14-23(35)15-13-22)43-32(38-26)25-16-17-39-31(37-25)24(19-36-39)21-10-8-7-9-11-21/h10,12-19,29H,6-9,11H2,1-5H3/t29-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 615.20 g/mol, XLogP of 9.01, 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-[3-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159192103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).