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

C18H20ClN3O5S — CID 172925840

IUPACmethyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCC(C)Oc1c(Cl)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1OC
InChIInChI=1S/C18H20ClN3O5S/c1-5-10(2)27-16-12(19)6-11(7-13(16)25-3)9-20-22-18-21-17(24)14(28-18)8-15(23)26-4/h6-10H,5H2,1-4H3,(H,21,22,24)/b14-8+,20-9?
InChIKeyIQVWEWFVCIUJNY-JJRUISSVSA-N
MW425.89 g/mol
LogP3.14
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925840) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925840
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCC(C)Oc1c(Cl)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1OC
InChIInChI=1S/C18H20ClN3O5S/c1-5-10(2)27-16-12(19)6-11(7-13(16)25-3)9-20-22-18-21-17(24)14(28-18)8-15(23)26-4/h6-10H,5H2,1-4H3,(H,21,22,24)/b14-8+,20-9?
InChIKeyIQVWEWFVCIUJNY-JJRUISSVSA-N
XLogP3.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
methyl (2E)-2-[(2Z)-2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925673
2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 172925853
[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate
CID 172926511
methyl (2E)-2-[(2Z)-2-[(3-chloro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927128
methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925500
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-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925840) is methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCC(C)Oc1c(Cl)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1OC.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is IQVWEWFVCIUJNY-JJRUISSVSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-5-10(2)27-16-12(19)6-11(7-13(16)25-3)9-20-22-18-21-17(24)14(28-18)8-15(23)26-4/h6-10H,5H2,1-4H3,(H,21,22,24)/b14-8+,20-9?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 425.89 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).