2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one

C24H21N2O3S+ — CID 4134925

IUPAC2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one
SMILESCCOc1ccc2ccc(OCC)c(C=c3sc4[nH+]c5ccccc5n4c3=O)c2c1
InChIInChI=1S/C24H20N2O3S/c1-3-28-16-11-9-15-10-12-21(29-4-2)18(17(15)13-16)14-22-23(27)26-20-8-6-5-7-19(20)25-24(26)30-22/h5-14H,3-4H2,1-2H3/p+1
InChIKeyXTOLOWFEKDZGKR-UHFFFAOYSA-O
MW417.51 g/mol
LogP3.83
Rot. Bonds5

About 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one

2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one (PubChem CID 4134925) has the molecular formula C24H21N2O3S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one.

Molecular Properties

Compound Name2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one
PubChem CID4134925
Molecular FormulaC24H21N2O3S+
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC Name2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one
SMILESCCOc1ccc2ccc(OCC)c(C=c3sc4[nH+]c5ccccc5n4c3=O)c2c1
InChIInChI=1S/C24H20N2O3S/c1-3-28-16-11-9-15-10-12-21(29-4-2)18(17(15)13-16)14-22-23(27)26-20-8-6-5-7-19(20)25-24(26)30-22/h5-14H,3-4H2,1-2H3/p+1
InChIKeyXTOLOWFEKDZGKR-UHFFFAOYSA-O
XLogP3.83
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid
CID 6851945
ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126014545
(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 30851640
(2Z)-2-[(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 8829624
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280291
(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126040432
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2940043
4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765783
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911849
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3561617

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one?
The IUPAC name of 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one (CID 4134925) is 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one.
What is the SMILES notation for 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one?
The canonical SMILES for 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one is CCOc1ccc2ccc(OCC)c(C=c3sc4[nH+]c5ccccc5n4c3=O)c2c1.
What is the InChIKey of 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one?
The InChIKey is XTOLOWFEKDZGKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O3S/c1-3-28-16-11-9-15-10-12-21(29-4-2)18(17(15)13-16)14-22-23(27)26-20-8-6-5-7-19(20)25-24(26)30-22/h5-14H,3-4H2,1-2H3/p+1.
What are the key properties of 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one?
2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one is sourced from PubChem (CID 4134925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).