methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C21H16N4O3S — CID 135506299

IUPACmethyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NN=Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C21H16N4O3S/c1-28-18(26)11-17-20(27)24-21(29-17)25-22-12-15-14-9-5-6-10-16(14)23-19(15)13-7-3-2-4-8-13/h2-12,23H,1H3,(H,24,25,27)
InChIKeyWJOUNUCIFCRIMK-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135506299) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135506299
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Namemethyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NN=Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C21H16N4O3S/c1-28-18(26)11-17-20(27)24-21(29-17)25-22-12-15-14-9-5-6-10-16(14)23-19(15)13-7-3-2-4-8-13/h2-12,23H,1H3,(H,24,25,27)
InChIKeyWJOUNUCIFCRIMK-UHFFFAOYSA-N
XLogP3.44
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
[3-fluoro-2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924507
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
3-[3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoic acid
CID 172926922
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 135506299) is methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1SC(=NN=Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O.
What is the InChIKey of methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WJOUNUCIFCRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-18(26)11-17-20(27)24-21(29-17)25-22-12-15-14-9-5-6-10-16(14)23-19(15)13-7-3-2-4-8-13/h2-12,23H,1H3,(H,24,25,27).
What are the key properties of methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 404.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135506299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).