2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C17H12N4O4S2 — CID 168576179

IUPAC2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1
InChIInChI=1S/C17H12N4O4S2/c22-15-10-26-17(19-15)20-18-9-11-5-7-12(8-6-11)25-16-13-3-1-2-4-14(13)27(23,24)21-16/h1-9H,10H2,(H,19,20,22)
InChIKeyDKWBUFHZVVWMJN-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.77
Rot. Bonds3

About 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168576179) has the molecular formula C17H12N4O4S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168576179
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC Name2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1
InChIInChI=1S/C17H12N4O4S2/c22-15-10-26-17(19-15)20-18-9-11-5-7-12(8-6-11)25-16-13-3-1-2-4-14(13)27(23,24)21-16/h1-9H,10H2,(H,19,20,22)
InChIKeyDKWBUFHZVVWMJN-UHFFFAOYSA-N
XLogP1.77
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575298
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
2-[(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573861
2-[(E)-[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172920535
2-[(Z)-[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136831641
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
CID 168532831
N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
CID 169382806
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573993
(2Z)-2-[(E)-(4-ethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135800090

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168576179) is 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1.
What is the InChIKey of 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is DKWBUFHZVVWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c22-15-10-26-17(19-15)20-18-9-11-5-7-12(8-6-11)25-16-13-3-1-2-4-14(13)27(23,24)21-16/h1-9H,10H2,(H,19,20,22).
What are the key properties of 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168576179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).