2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane

C22H27ClN5OS+ — CID 143374450

IUPAC2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane
SMILESCC.CCN1C(=O)C(=C2N(C)c3ccccc3N2C)S/C1=N\c1ccc(Cl)c[n+]1C
InChIInChI=1S/C20H21ClN5OS.C2H6/c1-5-26-19(27)17(18-24(3)14-8-6-7-9-15(14)25(18)4)28-20(26)22-16-11-10-13(21)12-23(16)2;1-2/h6-12H,5H2,1-4H3;1-2H3/q+1;
InChIKeyBJBJFNRMECZLOE-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.53
Rot. Bonds2

About 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane

2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane (PubChem CID 143374450) has the molecular formula C22H27ClN5OS+ and a molecular weight of 445.01 g/mol. Its IUPAC name is 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane.

Molecular Properties

Compound Name2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane
PubChem CID143374450
Molecular FormulaC22H27ClN5OS+
Molecular Weight445.01 g/mol
Exact Mass444.16
IUPAC Name2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane
SMILESCC.CCN1C(=O)C(=C2N(C)c3ccccc3N2C)S/C1=N\c1ccc(Cl)c[n+]1C
InChIInChI=1S/C20H21ClN5OS.C2H6/c1-5-26-19(27)17(18-24(3)14-8-6-7-9-15(14)25(18)4)28-20(26)22-16-11-10-13(21)12-23(16)2;1-2/h6-12H,5H2,1-4H3;1-2H3/q+1;
InChIKeyBJBJFNRMECZLOE-UHFFFAOYSA-N
XLogP4.53
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane?
The IUPAC name of 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane (CID 143374450) is 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane.
What is the SMILES notation for 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane?
The canonical SMILES for 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane is CC.CCN1C(=O)C(=C2N(C)c3ccccc3N2C)S/C1=N\c1ccc(Cl)c[n+]1C.
What is the InChIKey of 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane?
The InChIKey is BJBJFNRMECZLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN5OS.C2H6/c1-5-26-19(27)17(18-24(3)14-8-6-7-9-15(14)25(18)4)28-20(26)22-16-11-10-13(21)12-23(16)2;1-2/h6-12H,5H2,1-4H3;1-2H3/q+1;.
What are the key properties of 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane?
2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane has a molecular weight of 445.01 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylpyridin-1-ium-2-yl)imino-5-(1,3-dimethylbenzimidazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;ethane is sourced from PubChem (CID 143374450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).