2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile

C23H19ClN3OS+ — CID 123670899

IUPAC2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile
SMILESCN1C(=C(C#N)C=Cc2cc[n+](CCO)c3ccccc23)Sc2cc(Cl)ccc21
InChIInChI=1S/C23H19ClN3OS/c1-26-21-9-8-18(24)14-22(21)29-23(26)17(15-25)7-6-16-10-11-27(12-13-28)20-5-3-2-4-19(16)20/h2-11,14,28H,12-13H2,1H3/q+1
InChIKeyQOHXPVAHAGEIAC-UHFFFAOYSA-N
MW420.95 g/mol
LogP4.76
Rot. Bonds4

About 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile

2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile (PubChem CID 123670899) has the molecular formula C23H19ClN3OS+ and a molecular weight of 420.95 g/mol. Its IUPAC name is 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile.

Molecular Properties

Compound Name2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile
PubChem CID123670899
Molecular FormulaC23H19ClN3OS+
Molecular Weight420.95 g/mol
Exact Mass420.09
IUPAC Name2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile
SMILESCN1C(=C(C#N)C=Cc2cc[n+](CCO)c3ccccc23)Sc2cc(Cl)ccc21
InChIInChI=1S/C23H19ClN3OS/c1-26-21-9-8-18(24)14-22(21)29-23(26)17(15-25)7-6-16-10-11-27(12-13-28)20-5-3-2-4-19(16)20/h2-11,14,28H,12-13H2,1H3/q+1
InChIKeyQOHXPVAHAGEIAC-UHFFFAOYSA-N
XLogP4.76
TPSA51.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile?
The IUPAC name of 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile (CID 123670899) is 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile.
What is the SMILES notation for 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile?
The canonical SMILES for 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile is CN1C(=C(C#N)C=Cc2cc[n+](CCO)c3ccccc23)Sc2cc(Cl)ccc21.
What is the InChIKey of 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile?
The InChIKey is QOHXPVAHAGEIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN3OS/c1-26-21-9-8-18(24)14-22(21)29-23(26)17(15-25)7-6-16-10-11-27(12-13-28)20-5-3-2-4-19(16)20/h2-11,14,28H,12-13H2,1H3/q+1.
What are the key properties of 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile?
2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile has a molecular weight of 420.95 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]but-3-enenitrile is sourced from PubChem (CID 123670899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).