[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide

C19H13N3O4S — CID 136596877

IUPAC[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)S1
InChIInChI=1S/C19H13N3O4S/c20-10-21-19-22-18(23)17(27-19)8-12-1-4-14(5-2-12)24-9-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9,11H2,(H,21,22,23)
InChIKeyBZIJJFWSVBPNFG-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.04
Rot. Bonds4

About [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide

[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 136596877) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID136596877
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)S1
InChIInChI=1S/C19H13N3O4S/c20-10-21-19-22-18(23)17(27-19)8-12-1-4-14(5-2-12)24-9-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9,11H2,(H,21,22,23)
InChIKeyBZIJJFWSVBPNFG-UHFFFAOYSA-N
XLogP3.04
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020264
[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
CID 136654250
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6534028
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020186
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5E)-2-(4-fluorophenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137034528
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139523
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135403891
(5Z)-2-(4-ethylphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137044187
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide (CID 136596877) is [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide is N#C/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)S1.
What is the InChIKey of [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is BZIJJFWSVBPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c20-10-21-19-22-18(23)17(27-19)8-12-1-4-14(5-2-12)24-9-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9,11H2,(H,21,22,23).
What are the key properties of [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 379.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 136596877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).