methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H22N2O3S — CID 6388617

IUPACmethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2C)cc1
InChIInChI=1S/C22H22N2O3S/c1-14(2)16-7-5-15(6-8-16)13-19-20(25)24(3)22(28-19)23-18-11-9-17(10-12-18)21(26)27-4/h5-14H,1-4H3/b19-13-,23-22+
InChIKeyCMMANGKZXSTZJI-ZQRXGZGKSA-N
MW394.50 g/mol
LogP4.83
Rot. Bonds4

About methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6388617) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID6388617
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2C)cc1
InChIInChI=1S/C22H22N2O3S/c1-14(2)16-7-5-15(6-8-16)13-19-20(25)24(3)22(28-19)23-18-11-9-17(10-12-18)21(26)27-4/h5-14H,1-4H3/b19-13-,23-22+
InChIKeyCMMANGKZXSTZJI-ZQRXGZGKSA-N
XLogP4.83
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4766284
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210406
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485316
methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21228403
methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843209
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4161531
methyl 4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6532137
methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772374
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6388617) is methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is CMMANGKZXSTZJI-ZQRXGZGKSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14(2)16-7-5-15(6-8-16)13-19-20(25)24(3)22(28-19)23-18-11-9-17(10-12-18)21(26)27-4/h5-14H,1-4H3/b19-13-,23-22+.
What are the key properties of methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6388617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).