methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C18H18N4O3S — CID 172926192

IUPACmethyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccn(C(C)C)c3c2)NC1=O
InChIInChI=1S/C18H18N4O3S/c1-11(2)22-7-6-13-5-4-12(8-14(13)22)10-19-21-18-20-17(24)15(26-18)9-16(23)25-3/h4-11H,1-3H3,(H,20,21,24)/b15-9+,19-10?
InChIKeyUQBUMOVGLYOGGB-JQZWTCMUSA-N
MW370.43 g/mol
LogP2.83
Rot. Bonds4

About methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926192) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926192
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccn(C(C)C)c3c2)NC1=O
InChIInChI=1S/C18H18N4O3S/c1-11(2)22-7-6-13-5-4-12(8-14(13)22)10-19-21-18-20-17(24)15(26-18)9-16(23)25-3/h4-11H,1-3H3,(H,20,21,24)/b15-9+,19-10?
InChIKeyUQBUMOVGLYOGGB-JQZWTCMUSA-N
XLogP2.83
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926733
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-methylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926697
methyl (2E)-2-[(2Z)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-2-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924779
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
CID 172924454

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 172926192) is methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccn(C(C)C)c3c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is UQBUMOVGLYOGGB-JQZWTCMUSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11(2)22-7-6-13-5-4-12(8-14(13)22)10-19-21-18-20-17(24)15(26-18)9-16(23)25-3/h4-11H,1-3H3,(H,20,21,24)/b15-9+,19-10?.
What are the key properties of methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).