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

C34H30ClFN4O3S — CID 86700249

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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)[nH]nc5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClFN4O3S/c1-6-42-33(41)29(43-34(3,4)5)27-18(2)15-26-30(28(27)19-7-10-22(35)11-8-19)44-32(38-26)21-13-14-37-24(17-21)20-9-12-23-25(16-20)39-40-31(23)36/h7-17,29H,6H2,1-5H3,(H,39,40)/t29-/m0/s1
InChIKeyXJZVSMQRWQFJFO-LJAQVGFWSA-N
MW629.16 g/mol
LogP9.09
Rot. Bonds7

About ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700249) has the molecular formula C34H30ClFN4O3S and a molecular weight of 629.16 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700249
Molecular FormulaC34H30ClFN4O3S
Molecular Weight629.16 g/mol
Exact Mass628.17
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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)[nH]nc5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClFN4O3S/c1-6-42-33(41)29(43-34(3,4)5)27-18(2)15-26-30(28(27)19-7-10-22(35)11-8-19)44-32(38-26)21-13-14-37-24(17-21)20-9-12-23-25(16-20)39-40-31(23)36/h7-17,29H,6H2,1-5H3,(H,39,40)/t29-/m0/s1
InChIKeyXJZVSMQRWQFJFO-LJAQVGFWSA-N
XLogP9.09
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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-2H-indazol-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-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700249) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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-2H-indazol-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-2H-indazol-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)[nH]nc5c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XJZVSMQRWQFJFO-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30ClFN4O3S/c1-6-42-33(41)29(43-34(3,4)5)27-18(2)15-26-30(28(27)19-7-10-22(35)11-8-19)44-32(38-26)21-13-14-37-24(17-21)20-9-12-23-25(16-20)39-40-31(23)36/h7-17,29H,6H2,1-5H3,(H,39,40)/t29-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-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-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 629.16 g/mol, XLogP of 9.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).