2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C13H10ClN3O2S — CID 168576567

IUPAC2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-2-5-19-11-4-3-9(6-10(11)14)7-15-17-13-16-12(18)8-20-13/h1,3-4,6-7H,5,8H2,(H,16,17,18)
InChIKeyHGTOQJCWLHNLLJ-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.90
Rot. Bonds4

About 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168576567) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168576567
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-2-5-19-11-4-3-9(6-10(11)14)7-15-17-13-16-12(18)8-20-13/h1,3-4,6-7H,5,8H2,(H,16,17,18)
InChIKeyHGTOQJCWLHNLLJ-UHFFFAOYSA-N
XLogP1.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574300
2-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573960
2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576315
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573940
2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576207
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576322
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
2-[(3-butoxy-4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574302
2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576155
2-[(4-methoxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576131

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168576567) is 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C#CCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is HGTOQJCWLHNLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-2-5-19-11-4-3-9(6-10(11)14)7-15-17-13-16-12(18)8-20-13/h1,3-4,6-7H,5,8H2,(H,16,17,18).
What are the key properties of 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 307.76 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168576567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).