(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride

C20H20ClN3OS2 — CID 10895023

IUPAC(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-]
InChIInChI=1S/C20H20N3OS2.ClH/c1-4-23-17(13-14-9-7-8-12-21(14)2)26-18(19(23)24)20-22(3)15-10-5-6-11-16(15)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18+;
InChIKeyKEQDCNWQIQWINZ-KPJFUTMLSA-M
MW417.99 g/mol
LogP-1.11
Rot. Bonds2

About (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride

(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 10895023) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride
PubChem CID10895023
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-]
InChIInChI=1S/C20H20N3OS2.ClH/c1-4-23-17(13-14-9-7-8-12-21(14)2)26-18(19(23)24)20-22(3)15-10-5-6-11-16(15)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18+;
InChIKeyKEQDCNWQIQWINZ-KPJFUTMLSA-M
XLogP-1.11
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride (CID 10895023) is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-].
What is the InChIKey of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride?
The InChIKey is KEQDCNWQIQWINZ-KPJFUTMLSA-M. The full InChI is InChI=1S/C20H20N3OS2.ClH/c1-4-23-17(13-14-9-7-8-12-21(14)2)26-18(19(23)24)20-22(3)15-10-5-6-11-16(15)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18+;.
What are the key properties of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride?
(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 417.99 g/mol, XLogP of -1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 10895023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).