(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H21N3O2S2 — CID 6040449

IUPAC(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CC)=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C23H21N3O2S2/c1-4-14(12-20-25(5-2)18-13-15(28-3)10-11-19(18)29-20)21-22(27)26-17-9-7-6-8-16(17)24-23(26)30-21/h6-13H,4-5H2,1-3H3/b20-12-,21-14+
InChIKeyJECZTVCZQUEOIK-QTUMOOBRSA-N
MW435.57 g/mol
LogP4.67
Rot. Bonds4

About (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 6040449) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID6040449
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CC)=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C23H21N3O2S2/c1-4-14(12-20-25(5-2)18-13-15(28-3)10-11-19(18)29-20)21-22(27)26-17-9-7-6-8-16(17)24-23(26)30-21/h6-13H,4-5H2,1-3H3/b20-12-,21-14+
InChIKeyJECZTVCZQUEOIK-QTUMOOBRSA-N
XLogP4.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44726015
2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 173475532
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
ethyl (2Z)-1,3-diethyl-2-[(2Z)-2-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)ethylidene]benzimidazole-5-carboxylate
CID 25250706
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 2793281
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
CID 2928933
(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041
3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
CID 54107539
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 6040449) is (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=c1\sc2nc3ccccc3n2c1=O.
What is the InChIKey of (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is JECZTVCZQUEOIK-QTUMOOBRSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-4-14(12-20-25(5-2)18-13-15(28-3)10-11-19(18)29-20)21-22(27)26-17-9-7-6-8-16(17)24-23(26)30-21/h6-13H,4-5H2,1-3H3/b20-12-,21-14+.
What are the key properties of (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 435.57 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 6040449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).