2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide

C20H16IN3S — CID 131873575

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide
SMILESCN1C(=C(C#N)c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C20H16N3S.HI/c1-22-12-11-14(15-7-3-4-8-17(15)22)16(13-21)20-23(2)18-9-5-6-10-19(18)24-20;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyNLFWRCCSIJQPHC-UHFFFAOYSA-M
MW457.34 g/mol
LogP1.10
Rot. Bonds1

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide

2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide (PubChem CID 131873575) has the molecular formula C20H16IN3S and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide
PubChem CID131873575
Molecular FormulaC20H16IN3S
Molecular Weight457.34 g/mol
Exact Mass457.01
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide
SMILESCN1C(=C(C#N)c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C20H16N3S.HI/c1-22-12-11-14(15-7-3-4-8-17(15)22)16(13-21)20-23(2)18-9-5-6-10-19(18)24-20;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyNLFWRCCSIJQPHC-UHFFFAOYSA-M
XLogP1.10
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide (CID 131873575) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide is CN1C(=C(C#N)c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-].
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide?
The InChIKey is NLFWRCCSIJQPHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N3S.HI/c1-22-12-11-14(15-7-3-4-8-17(15)22)16(13-21)20-23(2)18-9-5-6-10-19(18)24-20;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide has a molecular weight of 457.34 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methylquinolin-1-ium-4-yl)acetonitrile iodide is sourced from PubChem (CID 131873575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).