5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C17H11ClN2O3S — CID 135479134

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H11ClN2O3S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(21)20-17(24-15)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20,21)
InChIKeyKOQIVRLLEKUSCW-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.96
Rot. Bonds2

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135479134) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135479134
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H11ClN2O3S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(21)20-17(24-15)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20,21)
InChIKeyKOQIVRLLEKUSCW-UHFFFAOYSA-N
XLogP3.96
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
CID 137060075
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137076500
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135687818
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
(5E)-2-(3-chlorophenyl)imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062838
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137088984
(5E)-2-(2-fluorophenyl)imino-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135781836
2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135718421

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135479134) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2)SC1=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is KOQIVRLLEKUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(21)20-17(24-15)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20,21).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 358.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135479134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).