(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one

C15H11ClNO2S2+ — CID 5351417

IUPAC(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one
SMILESCC(=O)c1sc2[n+](c1C)C(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C15H11ClNO2S2/c1-8-13(9(2)18)21-15-17(8)14(19)12(20-15)7-10-5-3-4-6-11(10)16/h3-7H,1-2H3/q+1/b12-7+
InChIKeyVOSPTOAMNUGYRV-KPKJPENVSA-N
MW336.85 g/mol
LogP3.99
Rot. Bonds2

About (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one

(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one (PubChem CID 5351417) has the molecular formula C15H11ClNO2S2+ and a molecular weight of 336.85 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one.

Molecular Properties

Compound Name(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one
PubChem CID5351417
Molecular FormulaC15H11ClNO2S2+
Molecular Weight336.85 g/mol
Exact Mass335.99
IUPAC Name(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one
SMILESCC(=O)c1sc2[n+](c1C)C(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C15H11ClNO2S2/c1-8-13(9(2)18)21-15-17(8)14(19)12(20-15)7-10-5-3-4-6-11(10)16/h3-7H,1-2H3/q+1/b12-7+
InChIKeyVOSPTOAMNUGYRV-KPKJPENVSA-N
XLogP3.99
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', '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 (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one?
The IUPAC name of (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one (CID 5351417) is (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one.
What is the SMILES notation for (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one?
The canonical SMILES for (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one is CC(=O)c1sc2[n+](c1C)C(=O)/C(=C\c1ccccc1Cl)S2.
What is the InChIKey of (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one?
The InChIKey is VOSPTOAMNUGYRV-KPKJPENVSA-N. The full InChI is InChI=1S/C15H11ClNO2S2/c1-8-13(9(2)18)21-15-17(8)14(19)12(20-15)7-10-5-3-4-6-11(10)16/h3-7H,1-2H3/q+1/b12-7+.
What are the key properties of (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one?
(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one has a molecular weight of 336.85 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one is sourced from PubChem (CID 5351417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).