2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid

C28H26N2O3S2 — CID 170853560

IUPAC2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid
SMILESCCN1C(=C/C=N/c2ccccc2)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H18N2S.C7H8O3S/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b20-14?,22-15+;
InChIKeyOODKJFZUHQYCIK-BKZHPPGCSA-N
MW502.66 g/mol
LogP7.26
Rot. Bonds4

About 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid

2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid (PubChem CID 170853560) has the molecular formula C28H26N2O3S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid
PubChem CID170853560
Molecular FormulaC28H26N2O3S2
Molecular Weight502.66 g/mol
Exact Mass502.14
IUPAC Name2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid
SMILESCCN1C(=C/C=N/c2ccccc2)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H18N2S.C7H8O3S/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b20-14?,22-15+;
InChIKeyOODKJFZUHQYCIK-BKZHPPGCSA-N
XLogP7.26
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid (CID 170853560) is 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid is CCN1C(=C/C=N/c2ccccc2)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid?
The InChIKey is OODKJFZUHQYCIK-BKZHPPGCSA-N. The full InChI is InChI=1S/C21H18N2S.C7H8O3S/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b20-14?,22-15+;.
What are the key properties of 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid?
2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid has a molecular weight of 502.66 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 170853560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).