methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

C20H22N4O5S — CID 91610545

IUPACmethyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(Cc2sc(NC(C)=O)nc2C=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H22N4O5S/c1-13(25)21-20-22-17(8-5-14-3-6-16(7-4-14)24(27)28)18(30-20)12-23-10-9-15(11-23)19(26)29-2/h3-8,15H,9-12H2,1-2H3,(H,21,22,25)/t15-/m0/s1
InChIKeyVWEABJBFBMDTES-HNNXBMFYSA-N
MW430.49 g/mol
LogP3.17
Rot. Bonds7

About methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 91610545) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID91610545
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namemethyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(Cc2sc(NC(C)=O)nc2C=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H22N4O5S/c1-13(25)21-20-22-17(8-5-14-3-6-16(7-4-14)24(27)28)18(30-20)12-23-10-9-15(11-23)19(26)29-2/h3-8,15H,9-12H2,1-2H3,(H,21,22,25)/t15-/m0/s1
InChIKeyVWEABJBFBMDTES-HNNXBMFYSA-N
XLogP3.17
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 91610545) is methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(Cc2sc(NC(C)=O)nc2C=Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is VWEABJBFBMDTES-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13(25)21-20-22-17(8-5-14-3-6-16(7-4-14)24(27)28)18(30-20)12-23-10-9-15(11-23)19(26)29-2/h3-8,15H,9-12H2,1-2H3,(H,21,22,25)/t15-/m0/s1.
What are the key properties of methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 91610545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).