(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid

C25H22N4O10S2 — CID 155608049

IUPAC(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
SMILESC=CS(=O)(=O)c1ccc(N/N=c2\c(=O)cc(C(=O)O)/c(=N/Nc3ccc(C(=C)S(=O)O)cc3OC)c2=O)c(OC)c1
InChIInChI=1S/C25H22N4O10S2/c1-5-41(36,37)15-7-9-18(21(11-15)39-4)27-29-23-19(30)12-16(25(32)33)22(24(23)31)28-26-17-8-6-14(10-20(17)38-3)13(2)40(34)35/h5-12,26-27H,1-2H2,3-4H3,(H,32,33)(H,34,35)/b28-22-,29-23+
InChIKeyCLLGRNMRGXTUDU-XWFWGDPBSA-N
MW602.60 g/mol
LogP0.96
Rot. Bonds11

About (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid

(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid (PubChem CID 155608049) has the molecular formula C25H22N4O10S2 and a molecular weight of 602.60 g/mol. Its IUPAC name is (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
PubChem CID155608049
Molecular FormulaC25H22N4O10S2
Molecular Weight602.60 g/mol
Exact Mass602.08
IUPAC Name(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
SMILESC=CS(=O)(=O)c1ccc(N/N=c2\c(=O)cc(C(=O)O)/c(=N/Nc3ccc(C(=C)S(=O)O)cc3OC)c2=O)c(OC)c1
InChIInChI=1S/C25H22N4O10S2/c1-5-41(36,37)15-7-9-18(21(11-15)39-4)27-29-23-19(30)12-16(25(32)33)22(24(23)31)28-26-17-8-6-14(10-20(17)38-3)13(2)40(34)35/h5-12,26-27H,1-2H2,3-4H3,(H,32,33)(H,34,35)/b28-22-,29-23+
InChIKeyCLLGRNMRGXTUDU-XWFWGDPBSA-N
XLogP0.96
TPSA210.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
CID 157315430
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 6336712
(3Z)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6328098
azanium;potassium;sodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 56841302
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
4-[cyclopropyl(prop-2-enyl)sulfamoyl]-2-methoxybenzoic acid
CID 146134236
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid
CID 86814263
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 22836623

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The IUPAC name of (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid (CID 155608049) is (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid.
What is the SMILES notation for (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The canonical SMILES for (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid is C=CS(=O)(=O)c1ccc(N/N=c2\c(=O)cc(C(=O)O)/c(=N/Nc3ccc(C(=C)S(=O)O)cc3OC)c2=O)c(OC)c1.
What is the InChIKey of (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The InChIKey is CLLGRNMRGXTUDU-XWFWGDPBSA-N. The full InChI is InChI=1S/C25H22N4O10S2/c1-5-41(36,37)15-7-9-18(21(11-15)39-4)27-29-23-19(30)12-16(25(32)33)22(24(23)31)28-26-17-8-6-14(10-20(17)38-3)13(2)40(34)35/h5-12,26-27H,1-2H2,3-4H3,(H,32,33)(H,34,35)/b28-22-,29-23+.
What are the key properties of (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid has a molecular weight of 602.60 g/mol, XLogP of 0.96, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 155608049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).