methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate

C20H13F2N3O3S — CID 97253789

IUPACmethyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](C#N)c1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C20H13F2N3O3S/c1-28-20(27)12-4-2-3-5-16(12)24-18(26)14(9-23)19-25-17(10-29-19)13-8-11(21)6-7-15(13)22/h2-8,10,14H,1H3,(H,24,26)/t14-/m1/s1
InChIKeyCMEGGMGYPCHBPU-CQSZACIVSA-N
MW413.41 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate

methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate (PubChem CID 97253789) has the molecular formula C20H13F2N3O3S and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate
PubChem CID97253789
Molecular FormulaC20H13F2N3O3S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Namemethyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](C#N)c1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C20H13F2N3O3S/c1-28-20(27)12-4-2-3-5-16(12)24-18(26)14(9-23)19-25-17(10-29-19)13-8-11(21)6-7-15(13)22/h2-8,10,14H,1H3,(H,24,26)/t14-/m1/s1
InChIKeyCMEGGMGYPCHBPU-CQSZACIVSA-N
XLogP4.12
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 54303231
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile
CID 167813675
2-bromo-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 8839157
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26207842
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31116741
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 17418027
methyl 2-[(2-amino-4-fluorobenzoyl)amino]benzoate
CID 63109743
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
1-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]ethanone
CID 63524748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate (CID 97253789) is methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@@H](C#N)c1nc(-c2cc(F)ccc2F)cs1.
What is the InChIKey of methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate?
The InChIKey is CMEGGMGYPCHBPU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H13F2N3O3S/c1-28-20(27)12-4-2-3-5-16(12)24-18(26)14(9-23)19-25-17(10-29-19)13-8-11(21)6-7-15(13)22/h2-8,10,14H,1H3,(H,24,26)/t14-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate?
methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate has a molecular weight of 413.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 97253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).