(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C17H22N4O3S — CID 127037986

IUPAC(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O3S/c1-3-4-5-6-13(2)18-19-17-20(16(22)12-25-17)11-14-7-9-15(10-8-14)21(23)24/h7-10H,3-6,11-12H2,1-2H3/b18-13+,19-17-
InChIKeyYVKKPJPKWQSQOH-WOZMVSLESA-N
MW362.46 g/mol
LogP3.98
Rot. Bonds8

About (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 127037986) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID127037986
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O3S/c1-3-4-5-6-13(2)18-19-17-20(16(22)12-25-17)11-14-7-9-15(10-8-14)21(23)24/h7-10H,3-6,11-12H2,1-2H3/b18-13+,19-17-
InChIKeyYVKKPJPKWQSQOH-WOZMVSLESA-N
XLogP3.98
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 127037986) is (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is CCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is YVKKPJPKWQSQOH-WOZMVSLESA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-4-5-6-13(2)18-19-17-20(16(22)12-25-17)11-14-7-9-15(10-8-14)21(23)24/h7-10H,3-6,11-12H2,1-2H3/b18-13+,19-17-.
What are the key properties of (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-heptan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 127037986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).