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

C36H33ClF2N4O3S — CID 86700349

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-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(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H33ClF2N4O3S/c1-7-45-35(44)31(46-36(3,4)5)29-19(2)14-27-32(30(29)20-8-11-23(37)12-9-20)47-34(42-27)24-16-26(40-18-25(24)33(38)39)21-10-13-28-22(15-21)17-41-43(28)6/h8-18,31,33H,7H2,1-6H3/t31-/m0/s1
InChIKeyVURRLYHOZOXQND-HKBQPEDESA-N
MW675.20 g/mol
LogP9.90
Rot. Bonds8

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

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700349) has the molecular formula C36H33ClF2N4O3S and a molecular weight of 675.20 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-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-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700349
Molecular FormulaC36H33ClF2N4O3S
Molecular Weight675.20 g/mol
Exact Mass674.19
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-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(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H33ClF2N4O3S/c1-7-45-35(44)31(46-36(3,4)5)29-19(2)14-27-32(30(29)20-8-11-23(37)12-9-20)47-34(42-27)24-16-26(40-18-25(24)33(38)39)21-10-13-28-22(15-21)17-41-43(28)6/h8-18,31,33H,7H2,1-6H3/t31-/m0/s1
InChIKeyVURRLYHOZOXQND-HKBQPEDESA-N
XLogP9.90
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.20
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-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-[5-(difluoromethyl)-2-(1-methylindazol-5-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-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700349) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-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-[5-(difluoromethyl)-2-(1-methylindazol-5-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-[5-(difluoromethyl)-2-(1-methylindazol-5-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(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VURRLYHOZOXQND-HKBQPEDESA-N. The full InChI is InChI=1S/C36H33ClF2N4O3S/c1-7-45-35(44)31(46-36(3,4)5)29-19(2)14-27-32(30(29)20-8-11-23(37)12-9-20)47-34(42-27)24-16-26(40-18-25(24)33(38)39)21-10-13-28-22(15-21)17-41-43(28)6/h8-18,31,33H,7H2,1-6H3/t31-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 675.20 g/mol, XLogP of 9.90, 8 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-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).