methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate

C22H20F2N2O3S2 — CID 95274624

IUPACmethyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc(SCc2csc(C)n2)cc1)c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N2O3S2/c1-13-25-16(11-30-13)12-31-17-7-4-14(5-8-17)20(27)26-22(2,21(28)29-3)18-10-15(23)6-9-19(18)24/h4-11H,12H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyZXMFAPHKWOGRPU-QFIPXVFZSA-N
MW462.54 g/mol
LogP4.84
Rot. Bonds7

About methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate

methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate (PubChem CID 95274624) has the molecular formula C22H20F2N2O3S2 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
PubChem CID95274624
Molecular FormulaC22H20F2N2O3S2
Molecular Weight462.54 g/mol
Exact Mass462.09
IUPAC Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc(SCc2csc(C)n2)cc1)c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N2O3S2/c1-13-25-16(11-30-13)12-31-17-7-4-14(5-8-17)20(27)26-22(2,21(28)29-3)18-10-15(23)6-9-19(18)24/h4-11H,12H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyZXMFAPHKWOGRPU-QFIPXVFZSA-N
XLogP4.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate (CID 95274624) is methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate is COC(=O)[C@@](C)(NC(=O)c1ccc(SCc2csc(C)n2)cc1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate?
The InChIKey is ZXMFAPHKWOGRPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20F2N2O3S2/c1-13-25-16(11-30-13)12-31-17-7-4-14(5-8-17)20(27)26-22(2,21(28)29-3)18-10-15(23)6-9-19(18)24/h4-11H,12H2,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate?
methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate has a molecular weight of 462.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate is sourced from PubChem (CID 95274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).