[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C22H13ClN2O4S2 — CID 2908539

IUPAC[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=c1c(=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C22H13ClN2O4S2/c23-15-9-11-16(12-10-15)31(27,28)29-19-8-4-1-5-14(19)13-20-21(26)25-18-7-3-2-6-17(18)24-22(25)30-20/h1-13H
InChIKeyLISKHTFMSUVQRS-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.88
Rot. Bonds4

About [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 2908539) has the molecular formula C22H13ClN2O4S2 and a molecular weight of 468.94 g/mol. Its IUPAC name is [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID2908539
Molecular FormulaC22H13ClN2O4S2
Molecular Weight468.94 g/mol
Exact Mass468.00
IUPAC Name[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=c1c(=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C22H13ClN2O4S2/c23-15-9-11-16(12-10-15)31(27,28)29-19-8-4-1-5-14(19)13-20-21(26)25-18-7-3-2-6-17(18)24-22(25)30-20/h1-13H
InChIKeyLISKHTFMSUVQRS-UHFFFAOYSA-N
XLogP3.88
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2162471
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335324
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
CID 2928933
(2Z)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124536900
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904609
(2Z)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2205771
(2Z)-2-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124585898
2-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23884567
3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 23849767
(2Z)-2-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 45126864

Frequently Asked Questions

What is the IUPAC name of [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 2908539) is [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=c1c(=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)sc2nc3ccccc3n12.
What is the InChIKey of [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is LISKHTFMSUVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O4S2/c23-15-9-11-16(12-10-15)31(27,28)29-19-8-4-1-5-14(19)13-20-21(26)25-18-7-3-2-6-17(18)24-22(25)30-20/h1-13H.
What are the key properties of [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 468.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2908539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).