2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C20H16N3O5S- — CID 135852235

IUPAC2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1
InChIInChI=1S/C20H17N3O5S/c1-12-2-6-14(7-3-12)19(27)28-15-8-4-13(5-9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11-/t16-/m0/s1
InChIKeyMCYMFXPNXVBQNG-SJJOQSKNSA-M
MW410.43 g/mol
LogP1.28
Rot. Bonds6

About 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135852235) has the molecular formula C20H16N3O5S- and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135852235
Molecular FormulaC20H16N3O5S-
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1
InChIInChI=1S/C20H17N3O5S/c1-12-2-6-14(7-3-12)19(27)28-15-8-4-13(5-9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11-/t16-/m0/s1
InChIKeyMCYMFXPNXVBQNG-SJJOQSKNSA-M
XLogP1.28
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
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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Related Compounds

2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135923470
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135748103
2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786923
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2Z,5R)-2-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135874355
(2E)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135706901
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 172920526
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500801
2-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135852235) is 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is Cc1ccc(C(=O)Oc2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is MCYMFXPNXVBQNG-SJJOQSKNSA-M. The full InChI is InChI=1S/C20H17N3O5S/c1-12-2-6-14(7-3-12)19(27)28-15-8-4-13(5-9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11-/t16-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 410.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135852235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).