1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide

C30H24N6O6S2 — CID 10371796

IUPAC1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide
SMILESCOc1ccc(/C=C2/SC(NNC(=O)c3ccc(C(=O)NNC4=NC(=O)/C(=C\c5ccc(OC)cc5)S4)cc3)=NC2=O)cc1
InChIInChI=1S/C30H24N6O6S2/c1-41-21-11-3-17(4-12-21)15-23-27(39)31-29(43-23)35-33-25(37)19-7-9-20(10-8-19)26(38)34-36-30-32-28(40)24(44-30)16-18-5-13-22(42-2)14-6-18/h3-16H,1-2H3,(H,33,37)(H,34,38)(H,31,35,39)(H,32,36,40)/b23-15+,24-16+
InChIKeyVDFQHYZKMMBYAO-DFEHQXHXSA-N
MW628.69 g/mol
LogP3.51
Rot. Bonds6

About 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide

1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide (PubChem CID 10371796) has the molecular formula C30H24N6O6S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide.

Molecular Properties

Compound Name1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide
PubChem CID10371796
Molecular FormulaC30H24N6O6S2
Molecular Weight628.69 g/mol
Exact Mass628.12
IUPAC Name1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide
SMILESCOc1ccc(/C=C2/SC(NNC(=O)c3ccc(C(=O)NNC4=NC(=O)/C(=C\c5ccc(OC)cc5)S4)cc3)=NC2=O)cc1
InChIInChI=1S/C30H24N6O6S2/c1-41-21-11-3-17(4-12-21)15-23-27(39)31-29(43-23)35-33-25(37)19-7-9-20(10-8-19)26(38)34-36-30-32-28(40)24(44-30)16-18-5-13-22(42-2)14-6-18/h3-16H,1-2H3,(H,33,37)(H,34,38)(H,31,35,39)(H,32,36,40)/b23-15+,24-16+
InChIKeyVDFQHYZKMMBYAO-DFEHQXHXSA-N
XLogP3.51
TPSA159.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide?
The IUPAC name of 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide (CID 10371796) is 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide.
What is the SMILES notation for 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide?
The canonical SMILES for 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide is COc1ccc(/C=C2/SC(NNC(=O)c3ccc(C(=O)NNC4=NC(=O)/C(=C\c5ccc(OC)cc5)S4)cc3)=NC2=O)cc1.
What is the InChIKey of 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide?
The InChIKey is VDFQHYZKMMBYAO-DFEHQXHXSA-N. The full InChI is InChI=1S/C30H24N6O6S2/c1-41-21-11-3-17(4-12-21)15-23-27(39)31-29(43-23)35-33-25(37)19-7-9-20(10-8-19)26(38)34-36-30-32-28(40)24(44-30)16-18-5-13-22(42-2)14-6-18/h3-16H,1-2H3,(H,33,37)(H,34,38)(H,31,35,39)(H,32,36,40)/b23-15+,24-16+.
What are the key properties of 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide?
1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide has a molecular weight of 628.69 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide is sourced from PubChem (CID 10371796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).