2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H15N5O4S — CID 135455116

IUPAC2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCn1c(=O)n(C)c2cc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)ccc21
InChIInChI=1S/C15H15N5O4S/c1-19-9-4-3-8(5-10(9)20(2)15(19)24)7-16-18-14-17-13(23)11(25-14)6-12(21)22/h3-5,7,11H,6H2,1-2H3,(H,21,22)(H,17,18,23)/b16-7+
InChIKeyJDKJKELRAGWSJZ-FRKPEAEDSA-N
MW361.38 g/mol
LogP0.27
Rot. Bonds4

About 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135455116) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135455116
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCn1c(=O)n(C)c2cc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)ccc21
InChIInChI=1S/C15H15N5O4S/c1-19-9-4-3-8(5-10(9)20(2)15(19)24)7-16-18-14-17-13(23)11(25-14)6-12(21)22/h3-5,7,11H,6H2,1-2H3,(H,21,22)(H,17,18,23)/b16-7+
InChIKeyJDKJKELRAGWSJZ-FRKPEAEDSA-N
XLogP0.27
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135455116) is 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cn1c(=O)n(C)c2cc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)ccc21.
What is the InChIKey of 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JDKJKELRAGWSJZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-19-9-4-3-8(5-10(9)20(2)15(19)24)7-16-18-14-17-13(23)11(25-14)6-12(21)22/h3-5,7,11H,6H2,1-2H3,(H,21,22)(H,17,18,23)/b16-7+.
What are the key properties of 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135455116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).