[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

C27H18N2O4S2 — CID 3335324

IUPAC[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C27H18N2O4S2/c1-17-10-13-19(14-11-17)35(31,32)33-24-15-12-18-6-2-3-7-20(18)21(24)16-25-26(30)29-23-9-5-4-8-22(23)28-27(29)34-25/h2-16H,1H3
InChIKeyYAFOHBYSTNNCKQ-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.69
Rot. Bonds4

About [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 3335324) has the molecular formula C27H18N2O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID3335324
Molecular FormulaC27H18N2O4S2
Molecular Weight498.59 g/mol
Exact Mass498.07
IUPAC Name[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C27H18N2O4S2/c1-17-10-13-19(14-11-17)35(31,32)33-24-15-12-18-6-2-3-7-20(18)21(24)16-25-26(30)29-23-9-5-4-8-22(23)28-27(29)34-25/h2-16H,1H3
InChIKeyYAFOHBYSTNNCKQ-UHFFFAOYSA-N
XLogP4.69
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041
[2-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2162471
[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2908539
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904609
2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4295548
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 17264726
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
CID 2928933
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035

Frequently Asked Questions

What is the IUPAC name of [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (CID 3335324) is [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=c2sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YAFOHBYSTNNCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4S2/c1-17-10-13-19(14-11-17)35(31,32)33-24-15-12-18-6-2-3-7-20(18)21(24)16-25-26(30)29-23-9-5-4-8-22(23)28-27(29)34-25/h2-16H,1H3.
What are the key properties of [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 498.59 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3335324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).