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

C21H20ClN3OS2 — CID 10113497

IUPAC(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-]
InChIInChI=1S/C21H20N3OS2.ClH/c1-4-12-24-18(14-15-9-7-8-13-22(15)2)27-19(20(24)25)21-23(3)16-10-5-6-11-17(16)26-21;/h4-11,13-14H,1,12H2,2-3H3;1H/q+1;/p-1/b21-19+;
InChIKeyGOJVIMGFIAWXFN-UXJRWBAGSA-M
MW430.00 g/mol
LogP-0.94
Rot. Bonds3

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

(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride (PubChem CID 10113497) has the molecular formula C21H20ClN3OS2 and a molecular weight of 430.00 g/mol. Its IUPAC name is (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
PubChem CID10113497
Molecular FormulaC21H20ClN3OS2
Molecular Weight430.00 g/mol
Exact Mass429.07
IUPAC Name(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-]
InChIInChI=1S/C21H20N3OS2.ClH/c1-4-12-24-18(14-15-9-7-8-13-22(15)2)27-19(20(24)25)21-23(3)16-10-5-6-11-17(16)26-21;/h4-11,13-14H,1,12H2,2-3H3;1H/q+1;/p-1/b21-19+;
InChIKeyGOJVIMGFIAWXFN-UXJRWBAGSA-M
XLogP-0.94
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride (CID 10113497) is (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride is C=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-].
What is the InChIKey of (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride?
The InChIKey is GOJVIMGFIAWXFN-UXJRWBAGSA-M. The full InChI is InChI=1S/C21H20N3OS2.ClH/c1-4-12-24-18(14-15-9-7-8-13-22(15)2)27-19(20(24)25)21-23(3)16-10-5-6-11-17(16)26-21;/h4-11,13-14H,1,12H2,2-3H3;1H/q+1;/p-1/b21-19+;.
What are the key properties of (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride?
(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride has a molecular weight of 430.00 g/mol, XLogP of -0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 10113497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).