4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid

C17H11ClN2O8S3 — CID 90878983

IUPAC4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C17H11ClN2O8S3/c18-10-2-4-11(5-3-10)20-16(22)13(15(21)19-17(20)29)7-9-1-6-12(30(23,24)25)8-14(9)31(26,27)28/h1-8H,(H,19,21,29)(H,23,24,25)(H,26,27,28)
InChIKeyCLBSJPBXHKBXCY-UHFFFAOYSA-N
MW502.94 g/mol
LogP1.66
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid

4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid (PubChem CID 90878983) has the molecular formula C17H11ClN2O8S3 and a molecular weight of 502.94 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid
PubChem CID90878983
Molecular FormulaC17H11ClN2O8S3
Molecular Weight502.94 g/mol
Exact Mass501.94
IUPAC Name4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C17H11ClN2O8S3/c18-10-2-4-11(5-3-10)20-16(22)13(15(21)19-17(20)29)7-9-1-6-12(30(23,24)25)8-14(9)31(26,27)28/h1-8H,(H,19,21,29)(H,23,24,25)(H,26,27,28)
InChIKeyCLBSJPBXHKBXCY-UHFFFAOYSA-N
XLogP1.66
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 51.66
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91201701
3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 91425651
(5Z)-1-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180243
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid (CID 90878983) is 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid?
The InChIKey is CLBSJPBXHKBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O8S3/c18-10-2-4-11(5-3-10)20-16(22)13(15(21)19-17(20)29)7-9-1-6-12(30(23,24)25)8-14(9)31(26,27)28/h1-8H,(H,19,21,29)(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid?
4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid has a molecular weight of 502.94 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 90878983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).