2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

C25H23N3O4S — CID 76659778

IUPAC2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3ccc(CN)cc3)N(c3ccccc3)C2=O)cc(CO)c1O
InChIInChI=1S/C25H23N3O4S/c1-32-21-12-17(11-18(15-29)23(21)30)13-22-24(31)28(20-5-3-2-4-6-20)25(33-22)27-19-9-7-16(14-26)8-10-19/h2-13,29-30H,14-15,26H2,1H3/b22-13?,27-25-
InChIKeyLUCBRQBFITWEIW-FWAIZIPNSA-N
MW461.54 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 76659778) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID76659778
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3ccc(CN)cc3)N(c3ccccc3)C2=O)cc(CO)c1O
InChIInChI=1S/C25H23N3O4S/c1-32-21-12-17(11-18(15-29)23(21)30)13-22-24(31)28(20-5-3-2-4-6-20)25(33-22)27-19-9-7-16(14-26)8-10-19/h2-13,29-30H,14-15,26H2,1H3/b22-13?,27-25-
InChIKeyLUCBRQBFITWEIW-FWAIZIPNSA-N
XLogP4.16
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 76659779
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 118542137
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5287093
3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4247637
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 5040345
3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4016327
5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4162355
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126085957
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98076806
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50872377
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 5124472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 76659778) is 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3ccc(CN)cc3)N(c3ccccc3)C2=O)cc(CO)c1O.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is LUCBRQBFITWEIW-FWAIZIPNSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-21-12-17(11-18(15-29)23(21)30)13-22-24(31)28(20-5-3-2-4-6-20)25(33-22)27-19-9-7-16(14-26)8-10-19/h2-13,29-30H,14-15,26H2,1H3/b22-13?,27-25-.
What are the key properties of 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 76659778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).