N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C17H22N4O3S — CID 135810737

IUPACN-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCCCNC(=O)CC1S/C(=N\N=C\c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C17H22N4O3S/c1-3-4-9-18-15(22)10-14-16(23)20-17(25-14)21-19-11-12-5-7-13(24-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,20,21,23)/b19-11+
InChIKeyNHHFNKZRQFBVTF-YBFXNURJSA-N
MW362.46 g/mol
LogP1.92
Rot. Bonds8

About N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135810737) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135810737
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCCCNC(=O)CC1S/C(=N\N=C\c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C17H22N4O3S/c1-3-4-9-18-15(22)10-14-16(23)20-17(25-14)21-19-11-12-5-7-13(24-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,20,21,23)/b19-11+
InChIKeyNHHFNKZRQFBVTF-YBFXNURJSA-N
XLogP1.92
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135798637
2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
CID 135780057
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
N-(2-ethylphenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135563456
2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692248
N-(2-methoxyphenyl)-2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852754
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
N-(2-chlorophenyl)-2-[2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135538508
N-(2-chlorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135628386
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135810737) is N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCCCNC(=O)CC1S/C(=N\N=C\c2ccc(OC)cc2)NC1=O.
What is the InChIKey of N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is NHHFNKZRQFBVTF-YBFXNURJSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-4-9-18-15(22)10-14-16(23)20-17(25-14)21-19-11-12-5-7-13(24-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,20,21,23)/b19-11+.
What are the key properties of N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).