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

C16H17N3O3S — CID 139218572

IUPACmethyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C16H17N3O3S/c1-11(2)10-17-18-16-19(12-7-5-4-6-8-12)15(21)13(23-16)9-14(20)22-3/h4-11H,1-3H3/b13-9-,17-10+,18-16-
InChIKeyAXXZUPWXUFCDQR-GPCFRMRMSA-N
MW331.40 g/mol
LogP2.82
Rot. Bonds4

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

methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139218572) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139218572
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C16H17N3O3S/c1-11(2)10-17-18-16-19(12-7-5-4-6-8-12)15(21)13(23-16)9-14(20)22-3/h4-11H,1-3H3/b13-9-,17-10+,18-16-
InChIKeyAXXZUPWXUFCDQR-GPCFRMRMSA-N
XLogP2.82
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 139218572) is methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\N=C\C(C)C)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is AXXZUPWXUFCDQR-GPCFRMRMSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11(2)10-17-18-16-19(12-7-5-4-6-8-12)15(21)13(23-16)9-14(20)22-3/h4-11H,1-3H3/b13-9-,17-10+,18-16-.
What are the key properties of methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 331.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139218572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).