2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

C20H17NO5S2 — CID 6768795

IUPAC2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C20H17NO5S2/c1-12-7-8-18(13(2)9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23)/b21-16-
InChIKeyPIAATJSXFUJAOJ-PGMHBOJBSA-N
MW415.49 g/mol
LogP3.38
Rot. Bonds5

About 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 6768795) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID6768795
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C20H17NO5S2/c1-12-7-8-18(13(2)9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23)/b21-16-
InChIKeyPIAATJSXFUJAOJ-PGMHBOJBSA-N
XLogP3.38
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.38
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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Related Compounds

2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096
[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate
CID 73450907
(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 6219016
2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 4850882
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
CID 46908086
2-(2,4-dimethylphenyl)sulfonylguanidine
CID 46256438
N-benzhydryl-2,4-dimethylbenzenesulfonamide
CID 19681706
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
CID 113082559

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 6768795) is 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is PIAATJSXFUJAOJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12-7-8-18(13(2)9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23)/b21-16-.
What are the key properties of 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 415.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6768795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).