(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C25H21IN2O2S — CID 137120643

IUPAC(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(I)cc4)cc3)S2)c1
InChIInChI=1S/C25H21IN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14-
InChIKeyRBIBSCWBGRBRLP-UCQKPKSFSA-N
MW540.43 g/mol
LogP6.38
Rot. Bonds5

About (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137120643) has the molecular formula C25H21IN2O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137120643
Molecular FormulaC25H21IN2O2S
Molecular Weight540.43 g/mol
Exact Mass540.04
IUPAC Name(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(I)cc4)cc3)S2)c1
InChIInChI=1S/C25H21IN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14-
InChIKeyRBIBSCWBGRBRLP-UCQKPKSFSA-N
XLogP6.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592707
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136844863
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557
(5Z)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137121234
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135403891
(5Z)-2-(2,3-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137120416
(5Z)-2-(4-hydroxyphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135563045
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486880
(5E)-2-(4-ethoxyphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137139474
(5E)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139414

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137120643) is (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(I)cc4)cc3)S2)c1.
What is the InChIKey of (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RBIBSCWBGRBRLP-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H21IN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14-.
What are the key properties of (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 540.43 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137120643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).