2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate

C19H14N3O6S- — CID 2267201

IUPAC2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H15N3O6S/c1-10-5-3-4-6-13(10)21-18(25)12(17(24)20-19(21)29)7-11-8-14(22(26)27)16(23)15(9-11)28-2/h3-9,23H,1-2H3,(H,20,24,29)/p-1/b12-7-
InChIKeyRIUTVPMKUXSEDV-GHXNOFRVSA-M
MW412.40 g/mol
LogP1.82
Rot. Bonds4

About 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate

2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate (PubChem CID 2267201) has the molecular formula C19H14N3O6S- and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
PubChem CID2267201
Molecular FormulaC19H14N3O6S-
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H15N3O6S/c1-10-5-3-4-6-13(10)21-18(25)12(17(24)20-19(21)29)7-11-8-14(22(26)27)16(23)15(9-11)28-2/h3-9,23H,1-2H3,(H,20,24,29)/p-1/b12-7-
InChIKeyRIUTVPMKUXSEDV-GHXNOFRVSA-M
XLogP1.82
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361231
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245455
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7115478
4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 2283542
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(5E)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179012
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate (CID 2267201) is 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate is COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate?
The InChIKey is RIUTVPMKUXSEDV-GHXNOFRVSA-M. The full InChI is InChI=1S/C19H15N3O6S/c1-10-5-3-4-6-13(10)21-18(25)12(17(24)20-19(21)29)7-11-8-14(22(26)27)16(23)15(9-11)28-2/h3-9,23H,1-2H3,(H,20,24,29)/p-1/b12-7-.
What are the key properties of 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate?
2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate has a molecular weight of 412.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 2267201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).