methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate

C20H20N4O4S — CID 8990422

IUPACmethyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=C2/NC(=S)NC2=O)c1C
InChIInChI=1S/C20H20N4O4S/c1-12-9-15(10-16-18(26)22-20(29)21-16)13(2)24(12)23(11-17(25)28-3)19(27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H2,21,22,26,29)/b16-10+
InChIKeyWEDHGWRKAOWUHC-MHWRWJLKSA-N
MW412.47 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate

methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate (PubChem CID 8990422) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate
PubChem CID8990422
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=C2/NC(=S)NC2=O)c1C
InChIInChI=1S/C20H20N4O4S/c1-12-9-15(10-16-18(26)22-20(29)21-16)13(2)24(12)23(11-17(25)28-3)19(27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H2,21,22,26,29)/b16-10+
InChIKeyWEDHGWRKAOWUHC-MHWRWJLKSA-N
XLogP1.40
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate?
The IUPAC name of methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate (CID 8990422) is methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate.
What is the SMILES notation for methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate?
The canonical SMILES for methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate is COC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=C2/NC(=S)NC2=O)c1C.
What is the InChIKey of methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate?
The InChIKey is WEDHGWRKAOWUHC-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-9-15(10-16-18(26)22-20(29)21-16)13(2)24(12)23(11-17(25)28-3)19(27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H2,21,22,26,29)/b16-10+.
What are the key properties of methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate?
methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate has a molecular weight of 412.47 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate is sourced from PubChem (CID 8990422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).