1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide

C23H23IN2S — CID 170853992

IUPAC1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
SMILESCCN1C(=C/C(C)=N/c2ccc(C)cc2)Sc2ccc3ccccc3c21.I
InChIInChI=1S/C23H22N2S.HI/c1-4-25-22(15-17(3)24-19-12-9-16(2)10-13-19)26-21-14-11-18-7-5-6-8-20(18)23(21)25;/h5-15H,4H2,1-3H3;1H/b22-15?,24-17+;
InChIKeyXSYJASTXUKJIIC-FGNUVVNKSA-N
MW486.42 g/mol
LogP7.33
Rot. Bonds3

About 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide

1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide (PubChem CID 170853992) has the molecular formula C23H23IN2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide.

Molecular Properties

Compound Name1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
PubChem CID170853992
Molecular FormulaC23H23IN2S
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
SMILESCCN1C(=C/C(C)=N/c2ccc(C)cc2)Sc2ccc3ccccc3c21.I
InChIInChI=1S/C23H22N2S.HI/c1-4-25-22(15-17(3)24-19-12-9-16(2)10-13-19)26-21-14-11-18-7-5-6-8-20(18)23(21)25;/h5-15H,4H2,1-3H3;1H/b22-15?,24-17+;
InChIKeyXSYJASTXUKJIIC-FGNUVVNKSA-N
XLogP7.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
1-ethyl-2-[3-(1-ethyl-2H-benzo[e][1,3]benzothiazol-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 59772160
3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
CID 91744290
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
(2E)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole bromide
CID 54600077
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
CID 123280638
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154350755
1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
CID 162340128
(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
CID 759310

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide?
The IUPAC name of 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide (CID 170853992) is 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide.
What is the SMILES notation for 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide?
The canonical SMILES for 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide is CCN1C(=C/C(C)=N/c2ccc(C)cc2)Sc2ccc3ccccc3c21.I.
What is the InChIKey of 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide?
The InChIKey is XSYJASTXUKJIIC-FGNUVVNKSA-N. The full InChI is InChI=1S/C23H22N2S.HI/c1-4-25-22(15-17(3)24-19-12-9-16(2)10-13-19)26-21-14-11-18-7-5-6-8-20(18)23(21)25;/h5-15H,4H2,1-3H3;1H/b22-15?,24-17+;.
What are the key properties of 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide?
1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide is sourced from PubChem (CID 170853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).