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

C22H24N2O4S — CID 137080929

IUPAC(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC
InChIInChI=1S/C22H24N2O4S/c1-5-14(2)28-18-11-6-15(12-19(18)27-4)13-20-21(25)24-22(29-20)23-16-7-9-17(26-3)10-8-16/h6-14H,5H2,1-4H3,(H,23,24,25)/b20-13+/t14-/m0/s1
InChIKeyNYBCPBNPNLQXSN-ZXOFLVKFSA-N
MW412.51 g/mol
LogP4.77
Rot. Bonds7

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

(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080929) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137080929
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC
InChIInChI=1S/C22H24N2O4S/c1-5-14(2)28-18-11-6-15(12-19(18)27-4)13-20-21(25)24-22(29-20)23-16-7-9-17(26-3)10-8-16/h6-14H,5H2,1-4H3,(H,23,24,25)/b20-13+/t14-/m0/s1
InChIKeyNYBCPBNPNLQXSN-ZXOFLVKFSA-N
XLogP4.77
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080927
2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135468978
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137084853
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050390
5-[(3,4-dimethoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486811
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486856
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137080929) is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NYBCPBNPNLQXSN-ZXOFLVKFSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-14(2)28-18-11-6-15(12-19(18)27-4)13-20-21(25)24-22(29-20)23-16-7-9-17(26-3)10-8-16/h6-14H,5H2,1-4H3,(H,23,24,25)/b20-13+/t14-/m0/s1.
What are the key properties of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 412.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).