2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid

C21H19NO5S2 — CID 6799675

IUPAC2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C21H19NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10H,11H2,1-3H3,(H,23,24)/b22-17-
InChIKeyWJQLAUVNAMWXSJ-XLNRJJMWSA-N
MW429.52 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid

2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 6799675) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid
PubChem CID6799675
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Name2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C21H19NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10H,11H2,1-3H3,(H,23,24)/b22-17-
InChIKeyWJQLAUVNAMWXSJ-XLNRJJMWSA-N
XLogP3.69
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid (CID 6799675) is 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid is Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C.
What is the InChIKey of 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is WJQLAUVNAMWXSJ-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10H,11H2,1-3H3,(H,23,24)/b22-17-.
What are the key properties of 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid?
2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 429.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1-oxo-4-(2,4,5-trimethylphenyl)sulfonyliminonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6799675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).