(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C22H18N4O5S — CID 135780067

IUPAC(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2ccc(/C=N\N=C3/NC(=O)[C@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1
InChIInChI=1S/C22H18N4O5S/c1-30-17-7-5-15(6-8-17)19-10-9-18(31-19)13-23-25-22-24-21(27)20(32-22)12-14-3-2-4-16(11-14)26(28)29/h2-11,13,20H,12H2,1H3,(H,24,25,27)/b23-13-/t20-/m0/s1
InChIKeyPHGOWNKWSKYHBJ-YTLMXASBSA-N
MW450.48 g/mol
LogP4.03
Rot. Bonds7

About (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135780067) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135780067
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2ccc(/C=N\N=C3/NC(=O)[C@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1
InChIInChI=1S/C22H18N4O5S/c1-30-17-7-5-15(6-8-17)19-10-9-18(31-19)13-23-25-22-24-21(27)20(32-22)12-14-3-2-4-16(11-14)26(28)29/h2-11,13,20H,12H2,1H3,(H,24,25,27)/b23-13-/t20-/m0/s1
InChIKeyPHGOWNKWSKYHBJ-YTLMXASBSA-N
XLogP4.03
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135645347
2-[(E)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 137179474
(2E)-2-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712087
(2E)-5-[(4-methoxyphenyl)methyl]-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712180
(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135815356
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
(2Z)-2-[(Z)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135444134
(2E,5S)-2-(furan-2-ylmethylidenehydrazinylidene)-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135850163
(2Z,5R)-2-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135920456
2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135599638
(2E)-5-benzyl-2-[(Z)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135736260
5-[(4-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486250

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135780067) is (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is COc1ccc(-c2ccc(/C=N\N=C3/NC(=O)[C@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1.
What is the InChIKey of (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is PHGOWNKWSKYHBJ-YTLMXASBSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-30-17-7-5-15(6-8-17)19-10-9-18(31-19)13-23-25-22-24-21(27)20(32-22)12-14-3-2-4-16(11-14)26(28)29/h2-11,13,20H,12H2,1H3,(H,24,25,27)/b23-13-/t20-/m0/s1.
What are the key properties of (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 450.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).