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

C18H13N3O2S — CID 136654250

IUPAC[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)S1
InChIInChI=1S/C18H13N3O2S/c19-12-20-18-21-17(22)16(24-18)10-14-7-4-8-15(9-14)23-11-13-5-2-1-3-6-13/h1-10H,11H2,(H,20,21,22)
InChIKeyNWOZWKMJJBCLQM-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.31
Rot. Bonds4

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

[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 136654250) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID136654250
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)S1
InChIInChI=1S/C18H13N3O2S/c19-12-20-18-21-17(22)16(24-18)10-14-7-4-8-15(9-14)23-11-13-5-2-1-3-6-13/h1-10H,11H2,(H,20,21,22)
InChIKeyNWOZWKMJJBCLQM-UHFFFAOYSA-N
XLogP3.31
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118120
potassium;hydride;[4-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
CID 173184377
(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080770
[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
CID 136596877
(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073549
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126101980
(5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079886
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135447081
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606

Frequently Asked Questions

What is the IUPAC name of [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide (CID 136654250) is [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide is N#C/N=C1\NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)S1.
What is the InChIKey of [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is NWOZWKMJJBCLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-12-20-18-21-17(22)16(24-18)10-14-7-4-8-15(9-14)23-11-13-5-2-1-3-6-13/h1-10H,11H2,(H,20,21,22).
What are the key properties of [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide?
[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 335.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 136654250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).