(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C21H22N2O3S — CID 137084853

IUPAC(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccccc1/C=C1\S/C(=N/c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C21H22N2O3S/c1-4-14(2)26-18-8-6-5-7-15(18)13-19-20(24)23-21(27-19)22-16-9-11-17(25-3)12-10-16/h5-14H,4H2,1-3H3,(H,22,23,24)/b19-13-/t14-/m0/s1
InChIKeyUUIFHZGOPHDZSG-QIQQCEGHSA-N
MW382.49 g/mol
LogP4.76
Rot. Bonds6

About (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137084853) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137084853
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccccc1/C=C1\S/C(=N/c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C21H22N2O3S/c1-4-14(2)26-18-8-6-5-7-15(18)13-19-20(24)23-21(27-19)22-16-9-11-17(25-3)12-10-16/h5-14H,4H2,1-3H3,(H,22,23,24)/b19-13-/t14-/m0/s1
InChIKeyUUIFHZGOPHDZSG-QIQQCEGHSA-N
XLogP4.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080929
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080927
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130310
5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
[2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 137069698
2-[2-[(E)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941589
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137084853) is (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccccc1/C=C1\S/C(=N/c2ccc(OC)cc2)NC1=O.
What is the InChIKey of (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UUIFHZGOPHDZSG-QIQQCEGHSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-14(2)26-18-8-6-5-7-15(18)13-19-20(24)23-21(27-19)22-16-9-11-17(25-3)12-10-16/h5-14H,4H2,1-3H3,(H,22,23,24)/b19-13-/t14-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137084853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).