(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one

C21H22N2O2S — CID 25149224

IUPAC(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)(C)C)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)14-18-19(24)23(16-10-12-17(25-4)13-11-16)20(26-18)22-15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14-,22-20-
InChIKeyFRSBMRXCRNIHAG-JHRGVAJVSA-N
MW366.49 g/mol
LogP5.39
Rot. Bonds3

About (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 25149224) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID25149224
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)(C)C)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)14-18-19(24)23(16-10-12-17(25-4)13-11-16)20(26-18)22-15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14-,22-20-
InChIKeyFRSBMRXCRNIHAG-JHRGVAJVSA-N
XLogP5.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 25149224) is (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/C(C)(C)C)S/C2=N\c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is FRSBMRXCRNIHAG-JHRGVAJVSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-21(2,3)14-18-19(24)23(16-10-12-17(25-4)13-11-16)20(26-18)22-15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14-,22-20-.
What are the key properties of (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,2-dimethylpropylidene)-3-(4-methoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 25149224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).