2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate

C13H12N3O5S- — CID 2179344

IUPAC2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)N(C)C(=S)N2C)c1[O-]
InChIInChI=1S/C13H13N3O5S/c1-14-9(12(18)15(2)13(14)22)5-7-4-8(16(19)20)6-10(21-3)11(7)17/h4-6,17H,1-3H3/p-1/b9-5+
InChIKeyLQLUDOIONSJJJL-WEVVVXLNSA-M
MW322.32 g/mol
LogP0.71
Rot. Bonds3

About 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate

2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate (PubChem CID 2179344) has the molecular formula C13H12N3O5S- and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate
PubChem CID2179344
Molecular FormulaC13H12N3O5S-
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)N(C)C(=S)N2C)c1[O-]
InChIInChI=1S/C13H13N3O5S/c1-14-9(12(18)15(2)13(14)22)5-7-4-8(16(19)20)6-10(21-3)11(7)17/h4-6,17H,1-3H3/p-1/b9-5+
InChIKeyLQLUDOIONSJJJL-WEVVVXLNSA-M
XLogP0.71
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
CID 2258318
(5Z)-1,3-dimethyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126054282
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2179405
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2261942
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1286183
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126056364
(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126045189

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate (CID 2179344) is 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)N(C)C(=S)N2C)c1[O-].
What is the InChIKey of 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate?
The InChIKey is LQLUDOIONSJJJL-WEVVVXLNSA-M. The full InChI is InChI=1S/C13H13N3O5S/c1-14-9(12(18)15(2)13(14)22)5-7-4-8(16(19)20)6-10(21-3)11(7)17/h4-6,17H,1-3H3/p-1/b9-5+.
What are the key properties of 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate?
2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 322.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 2179344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).