3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid

C15H15ClN4O4S — CID 135847123

IUPAC3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C15H15ClN4O4S/c16-10-3-1-9(2-4-10)8-18-20-15-19-14(24)11(25-15)7-12(21)17-6-5-13(22)23/h1-4,8,11H,5-7H2,(H,17,21)(H,22,23)(H,19,20,24)/b18-8+
InChIKeyVGEVMIMZMHYDEW-QGMBQPNBSA-N
MW382.83 g/mol
LogP1.24
Rot. Bonds7

About 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid

3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 135847123) has the molecular formula C15H15ClN4O4S and a molecular weight of 382.83 g/mol. Its IUPAC name is 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID135847123
Molecular FormulaC15H15ClN4O4S
Molecular Weight382.83 g/mol
Exact Mass382.05
IUPAC Name3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C15H15ClN4O4S/c16-10-3-1-9(2-4-10)8-18-20-15-19-14(24)11(25-15)7-12(21)17-6-5-13(22)23/h1-4,8,11H,5-7H2,(H,17,21)(H,22,23)(H,19,20,24)/b18-8+
InChIKeyVGEVMIMZMHYDEW-QGMBQPNBSA-N
XLogP1.24
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135626169
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135759941
N-(2-chlorophenyl)-2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135563441
N-(3-chlorophenyl)-2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135777493
N-(3-chlorophenyl)-2-[2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135452196
4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 172967180
4-[[2-[(2Z,5R)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135827584
2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135563440
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 135847123) is 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is VGEVMIMZMHYDEW-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15ClN4O4S/c16-10-3-1-9(2-4-10)8-18-20-15-19-14(24)11(25-15)7-12(21)17-6-5-13(22)23/h1-4,8,11H,5-7H2,(H,17,21)(H,22,23)(H,19,20,24)/b18-8+.
What are the key properties of 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 382.83 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135847123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).