5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19N3O6S — CID 1348609

IUPAC5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-22-19(25)15(20(26)23(2)21(22)31)9-14-10-17(29-3)18(11-16(14)24(27)28)30-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyBOHFDJDBWCHSHM-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.78
Rot. Bonds6

About 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1348609) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1348609
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-22-19(25)15(20(26)23(2)21(22)31)9-14-10-17(29-3)18(11-16(14)24(27)28)30-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyBOHFDJDBWCHSHM-UHFFFAOYSA-N
XLogP2.78
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126223661
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126215929
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073303
(5E)-3-[(4-fluorophenyl)methyl]-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663740
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665765
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
N-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126204449
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
[(2R)-butan-2-yl] 2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204283
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6141405

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1348609) is 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BOHFDJDBWCHSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-22-19(25)15(20(26)23(2)21(22)31)9-14-10-17(29-3)18(11-16(14)24(27)28)30-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 441.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1348609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).