[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C19H14ClN3O5S — CID 162667965

IUPAC[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClN3O5S/c20-13-5-3-12(4-6-13)17(25)23-21-10-11-1-7-14(8-2-11)28-16(24)9-15-18(26)22-19(27)29-15/h1-8,10,15H,9H2,(H,23,25)(H,22,26,27)/b21-10+
InChIKeyFLFCUVGDULYCGE-UFFVCSGVSA-N
MW431.86 g/mol
LogP2.75
Rot. Bonds6

About [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 162667965) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID162667965
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Name[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClN3O5S/c20-13-5-3-12(4-6-13)17(25)23-21-10-11-1-7-14(8-2-11)28-16(24)9-15-18(26)22-19(27)29-15/h1-8,10,15H,9H2,(H,23,25)(H,22,26,27)/b21-10+
InChIKeyFLFCUVGDULYCGE-UFFVCSGVSA-N
XLogP2.75
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 52.75
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 162667965) is [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is FLFCUVGDULYCGE-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c20-13-5-3-12(4-6-13)17(25)23-21-10-11-1-7-14(8-2-11)28-16(24)9-15-18(26)22-19(27)29-15/h1-8,10,15H,9H2,(H,23,25)(H,22,26,27)/b21-10+.
What are the key properties of [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 431.86 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 162667965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).