methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate

C12H12N4O4S — CID 135879100

IUPACmethyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)C[C@H]1SC(=O)N/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C12H12N4O4S/c1-20-9(17)6-8-10(14-12(19)21-8)15-16-11(18)7-2-4-13-5-3-7/h2-5,8H,6H2,1H3,(H,16,18)(H,14,15,19)/t8-/m1/s1
InChIKeyZMNOUZPEIQWXCM-MRVPVSSYSA-N
MW308.32 g/mol
LogP0.51
Rot. Bonds4

About methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate

methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate (PubChem CID 135879100) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate
PubChem CID135879100
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)C[C@H]1SC(=O)N/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C12H12N4O4S/c1-20-9(17)6-8-10(14-12(19)21-8)15-16-11(18)7-2-4-13-5-3-7/h2-5,8H,6H2,1H3,(H,16,18)(H,14,15,19)/t8-/m1/s1
InChIKeyZMNOUZPEIQWXCM-MRVPVSSYSA-N
XLogP0.51
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate (CID 135879100) is methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate is COC(=O)C[C@H]1SC(=O)N/C1=N\NC(=O)c1ccncc1.
What is the InChIKey of methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZMNOUZPEIQWXCM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-20-9(17)6-8-10(14-12(19)21-8)15-16-11(18)7-2-4-13-5-3-7/h2-5,8H,6H2,1H3,(H,16,18)(H,14,15,19)/t8-/m1/s1.
What are the key properties of methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate?
methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate has a molecular weight of 308.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135879100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).