2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H16FN3O6S — CID 135500921

IUPAC2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H16FN3O6S/c1-29-15-7-11(10-22-24-20-23-18(27)16(31-20)9-17(25)26)5-6-14(15)30-19(28)12-3-2-4-13(21)8-12/h2-8,10,16H,9H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyBIXOMOGNXMNKEY-LSHDLFTRSA-N
MW445.43 g/mol
LogP2.45
Rot. Bonds7

About 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500921) has the molecular formula C20H16FN3O6S and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500921
Molecular FormulaC20H16FN3O6S
Molecular Weight445.43 g/mol
Exact Mass445.07
IUPAC Name2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H16FN3O6S/c1-29-15-7-11(10-22-24-20-23-18(27)16(31-20)9-17(25)26)5-6-14(15)30-19(28)12-3-2-4-13(21)8-12/h2-8,10,16H,9H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyBIXOMOGNXMNKEY-LSHDLFTRSA-N
XLogP2.45
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.45
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135500921) is 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BIXOMOGNXMNKEY-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H16FN3O6S/c1-29-15-7-11(10-22-24-20-23-18(27)16(31-20)9-17(25)26)5-6-14(15)30-19(28)12-3-2-4-13(21)8-12/h2-8,10,16H,9H2,1H3,(H,25,26)(H,23,24,27)/b22-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 445.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-(3-fluorobenzoyl)oxy-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).