methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C19H19N5O5S — CID 172926035

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(OC)c2OCCn2ccnc2)NC1=O
InChIInChI=1S/C19H19N5O5S/c1-27-14-5-3-4-13(17(14)29-9-8-24-7-6-20-12-24)11-21-23-19-22-18(26)15(30-19)10-16(25)28-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,26)/b15-10+,21-11?
InChIKeyLRSIHAQVVRSQRB-VTHFHNTBSA-N
MW429.46 g/mol
LogP1.58
Rot. Bonds8

About methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926035) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926035
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(OC)c2OCCn2ccnc2)NC1=O
InChIInChI=1S/C19H19N5O5S/c1-27-14-5-3-4-13(17(14)29-9-8-24-7-6-20-12-24)11-21-23-19-22-18(26)15(30-19)10-16(25)28-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,26)/b15-10+,21-11?
InChIKeyLRSIHAQVVRSQRB-VTHFHNTBSA-N
XLogP1.58
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]urea
CID 168533023
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-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925437
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
CID 168535446
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925822
methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924836
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925839

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926035) is methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc(OC)c2OCCn2ccnc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LRSIHAQVVRSQRB-VTHFHNTBSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-27-14-5-3-4-13(17(14)29-9-8-24-7-6-20-12-24)11-21-23-19-22-18(26)15(30-19)10-16(25)28-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,26)/b15-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 429.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).