[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate

C21H19N3O6S — CID 137089355

IUPAC[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(/C=C2\S/C(=N/c3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O6S/c1-11-5-6-12(2)15(9-11)22-21-23-20(26)17(31-21)10-14-7-8-16(30-13(3)25)19(29-4)18(14)24(27)28/h5-10H,1-4H3,(H,22,23,26)/b17-10-
InChIKeyZHBMNDGQFWKBLO-YVLHZVERSA-N
MW441.47 g/mol
LogP4.04
Rot. Bonds5

About [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate

[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate (PubChem CID 137089355) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
PubChem CID137089355
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(/C=C2\S/C(=N/c3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O6S/c1-11-5-6-12(2)15(9-11)22-21-23-20(26)17(31-21)10-14-7-8-16(30-13(3)25)19(29-4)18(14)24(27)28/h5-10H,1-4H3,(H,22,23,26)/b17-10-
InChIKeyZHBMNDGQFWKBLO-YVLHZVERSA-N
XLogP4.04
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.04
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421039
(5Z)-2-(2-hydroxy-5-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834313
[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137166787
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118694
2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135745701
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 137162664
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135489761
(5E)-2-(2,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135404484
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563139
(5Z)-5-[(4-bromophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421066

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The IUPAC name of [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate (CID 137089355) is [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate.
What is the SMILES notation for [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The canonical SMILES for [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate is COc1c(OC(C)=O)ccc(/C=C2\S/C(=N/c3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-].
What is the InChIKey of [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The InChIKey is ZHBMNDGQFWKBLO-YVLHZVERSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-11-5-6-12(2)15(9-11)22-21-23-20(26)17(31-21)10-14-7-8-16(30-13(3)25)19(29-4)18(14)24(27)28/h5-10H,1-4H3,(H,22,23,26)/b17-10-.
What are the key properties of [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate has a molecular weight of 441.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate is sourced from PubChem (CID 137089355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).