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

C37H33ClF3N5O4S — CID 86700380

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C37H33ClF3N5O4S/c1-7-49-34(47)31(50-36(3,4)5)28-19(2)16-26-32(29(28)20-8-11-23(38)12-9-20)51-33(44-26)30-25(45-35(48)37(39,40)41)14-13-24(43-30)21-10-15-27-22(17-21)18-42-46(27)6/h8-18,31H,7H2,1-6H3,(H,45,48)/t31-/m0/s1
InChIKeyKBPUCFDQNSYFGV-HKBQPEDESA-N
MW736.22 g/mol
LogP9.46
Rot. Bonds8

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700380) has the molecular formula C37H33ClF3N5O4S and a molecular weight of 736.22 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700380
Molecular FormulaC37H33ClF3N5O4S
Molecular Weight736.22 g/mol
Exact Mass735.19
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C37H33ClF3N5O4S/c1-7-49-34(47)31(50-36(3,4)5)28-19(2)16-26-32(29(28)20-8-11-23(38)12-9-20)51-33(44-26)30-25(45-35(48)37(39,40)41)14-13-24(43-30)21-10-15-27-22(17-21)18-42-46(27)6/h8-18,31H,7H2,1-6H3,(H,45,48)/t31-/m0/s1
InChIKeyKBPUCFDQNSYFGV-HKBQPEDESA-N
XLogP9.46
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700380) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-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(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KBPUCFDQNSYFGV-HKBQPEDESA-N. The full InChI is InChI=1S/C37H33ClF3N5O4S/c1-7-49-34(47)31(50-36(3,4)5)28-19(2)16-26-32(29(28)20-8-11-23(38)12-9-20)51-33(44-26)30-25(45-35(48)37(39,40)41)14-13-24(43-30)21-10-15-27-22(17-21)18-42-46(27)6/h8-18,31H,7H2,1-6H3,(H,45,48)/t31-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 736.22 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).