(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C22H25N3O3S — CID 18842657

IUPAC(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-5-6-12-28-17-11-10-16(13-18(17)27-4)14-19-21(26)25(3)22(29-19)24-20-9-7-8-15(2)23-20/h7-11,13-14H,5-6,12H2,1-4H3/b19-14-,24-22+
InChIKeyPQUUQVQLIANYNO-TWBIDLLHSA-N
MW411.53 g/mol
LogP4.81
Rot. Bonds7

About (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842657) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18842657
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-5-6-12-28-17-11-10-16(13-18(17)27-4)14-19-21(26)25(3)22(29-19)24-20-9-7-8-15(2)23-20/h7-11,13-14H,5-6,12H2,1-4H3/b19-14-,24-22+
InChIKeyPQUUQVQLIANYNO-TWBIDLLHSA-N
XLogP4.81
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842708
(2E,5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841730
(5Z)-2-(2-ethylphenyl)imino-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8990648
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842861
(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842771
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842703
3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060652
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6066293
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842657) is (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)cc1OC.
What is the InChIKey of (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is PQUUQVQLIANYNO-TWBIDLLHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-6-12-28-17-11-10-16(13-18(17)27-4)14-19-21(26)25(3)22(29-19)24-20-9-7-8-15(2)23-20/h7-11,13-14H,5-6,12H2,1-4H3/b19-14-,24-22+.
What are the key properties of (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).