[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate

C23H13Cl2N3O3S — CID 3364100

IUPAC[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1-c1nc2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2n1
InChIInChI=1S/C23H13Cl2N3O3S/c1-12(29)31-19-9-14-5-3-2-4-13(14)8-17(19)21-26-23-28(27-21)22(30)20(32-23)10-15-6-7-16(24)11-18(15)25/h2-11H,1H3
InChIKeyGROLMRKHNRZHQQ-UHFFFAOYSA-N
MW482.35 g/mol
LogP4.75
Rot. Bonds3

About [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate

[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate (PubChem CID 3364100) has the molecular formula C23H13Cl2N3O3S and a molecular weight of 482.35 g/mol. Its IUPAC name is [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
PubChem CID3364100
Molecular FormulaC23H13Cl2N3O3S
Molecular Weight482.35 g/mol
Exact Mass481.01
IUPAC Name[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1-c1nc2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2n1
InChIInChI=1S/C23H13Cl2N3O3S/c1-12(29)31-19-9-14-5-3-2-4-13(14)8-17(19)21-26-23-28(27-21)22(30)20(32-23)10-15-6-7-16(24)11-18(15)25/h2-11H,1H3
InChIKeyGROLMRKHNRZHQQ-UHFFFAOYSA-N
XLogP4.75
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The IUPAC name of [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate (CID 3364100) is [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The canonical SMILES for [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate is CC(=O)Oc1cc2ccccc2cc1-c1nc2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2n1.
What is the InChIKey of [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The InChIKey is GROLMRKHNRZHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N3O3S/c1-12(29)31-19-9-14-5-3-2-4-13(14)8-17(19)21-26-23-28(27-21)22(30)20(32-23)10-15-6-7-16(24)11-18(15)25/h2-11H,1H3.
What are the key properties of [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
[3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate has a molecular weight of 482.35 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2,4-dichlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate is sourced from PubChem (CID 3364100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).