methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C15H16N4O3S — CID 135515607

IUPACmethyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O
InChIInChI=1S/C15H16N4O3S/c1-19(2)11-6-4-10(5-7-11)9-16-18-15-17-14(21)12(23-15)8-13(20)22-3/h4-9H,1-3H3,(H,17,18,21)/b12-8-,16-9+
InChIKeyJWDMCJVUPCYXNH-OOBCCFMBSA-N
MW332.39 g/mol
LogP1.36
Rot. Bonds4

About methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135515607) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135515607
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Namemethyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O
InChIInChI=1S/C15H16N4O3S/c1-19(2)11-6-4-10(5-7-11)9-16-18-15-17-14(21)12(23-15)8-13(20)22-3/h4-9H,1-3H3,(H,17,18,21)/b12-8-,16-9+
InChIKeyJWDMCJVUPCYXNH-OOBCCFMBSA-N
XLogP1.36
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135515607) is methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is JWDMCJVUPCYXNH-OOBCCFMBSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-19(2)11-6-4-10(5-7-11)9-16-18-15-17-14(21)12(23-15)8-13(20)22-3/h4-9H,1-3H3,(H,17,18,21)/b12-8-,16-9+.
What are the key properties of methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 332.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135515607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).