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

C18H14N2O5S2 — CID 2928933

IUPAC[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)c(C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C18H14N2O5S2/c1-24-12-7-8-15(25-27(2,22)23)11(9-12)10-16-17(21)20-14-6-4-3-5-13(14)19-18(20)26-16/h3-10H,1-2H3
InChIKeyHZVYMXAMHYKIOZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.80
Rot. Bonds4

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

[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 2928933) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
PubChem CID2928933
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)c(C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C18H14N2O5S2/c1-24-12-7-8-15(25-27(2,22)23)11(9-12)10-16-17(21)20-14-6-4-3-5-13(14)19-18(20)26-16/h3-10H,1-2H3
InChIKeyHZVYMXAMHYKIOZ-UHFFFAOYSA-N
XLogP1.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-iodo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1049657
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3094586
2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6738055
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889590
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
(2Z)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1220318
(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
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate (CID 2928933) is [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate is COc1ccc(OS(C)(=O)=O)c(C=c2sc3nc4ccccc4n3c2=O)c1.
What is the InChIKey of [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is HZVYMXAMHYKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c1-24-12-7-8-15(25-27(2,22)23)11(9-12)10-16-17(21)20-14-6-4-3-5-13(14)19-18(20)26-16/h3-10H,1-2H3.
What are the key properties of [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate?
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 402.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2928933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).