(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

C26H21N3O4S — CID 50930528

IUPAC(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCC[n+]1cn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C26H21N3O4S/c1-3-28-16-29(22-11-7-6-10-21(22)28)24-23(25(30)19-8-4-5-9-20(19)26(24)31)27-34(32,33)18-14-12-17(2)13-15-18/h4-16H,3H2,1-2H3
InChIKeyGVABAFLVPNIZDP-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.97
Rot. Bonds4

About (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (PubChem CID 50930528) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
PubChem CID50930528
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCC[n+]1cn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C26H21N3O4S/c1-3-28-16-29(22-11-7-6-10-21(22)28)24-23(25(30)19-8-4-5-9-20(19)26(24)31)27-34(32,33)18-14-12-17(2)13-15-18/h4-16H,3H2,1-2H3
InChIKeyGVABAFLVPNIZDP-UHFFFAOYSA-N
XLogP2.97
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
CID 1394697
(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
CID 136577497
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
CID 73453197
3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
CID 73327694
3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
CID 2324274
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 16727041
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
(NE)-4-methyl-N-(6-methylidenecyclohexa-2,4-dien-1-ylidene)benzenesulfonamide
CID 134860389

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The IUPAC name of (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (CID 50930528) is (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.
What is the SMILES notation for (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The canonical SMILES for (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is CC[n+]1cn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The InChIKey is GVABAFLVPNIZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-3-28-16-29(22-11-7-6-10-21(22)28)24-23(25(30)19-8-4-5-9-20(19)26(24)31)27-34(32,33)18-14-12-17(2)13-15-18/h4-16H,3H2,1-2H3.
What are the key properties of (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
(3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate has a molecular weight of 471.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(3-ethylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is sourced from PubChem (CID 50930528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).