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

C19H15NO5S2 — CID 6768784

IUPAC2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,21,22)/b20-16-
InChIKeyAJBUOIQVKOUZMD-SILNSSARSA-N
MW401.47 g/mol
LogP3.07
Rot. Bonds5

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

2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 6768784) has the molecular formula C19H15NO5S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID6768784
Molecular FormulaC19H15NO5S2
Molecular Weight401.47 g/mol
Exact Mass401.04
IUPAC Name2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,21,22)/b20-16-
InChIKeyAJBUOIQVKOUZMD-SILNSSARSA-N
XLogP3.07
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.07
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-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768795
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
CID 67532926
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
CID 98158792
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 6768784) is 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is AJBUOIQVKOUZMD-SILNSSARSA-N. The full InChI is InChI=1S/C19H15NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,21,22)/b20-16-.
What are the key properties of 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 401.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6768784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).