(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C23H21N3O3S — CID 137225140

IUPAC(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(O)c4)NC3=O)c2C)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-11-16(15(2)26(14)18-7-9-20(29-3)10-8-18)12-21-22(28)25-23(30-21)24-17-5-4-6-19(27)13-17/h4-13,27H,1-3H3,(H,24,25,28)/b21-12-
InChIKeyRTYHWQWUZGEAOW-MTJSOVHGSA-N
MW419.51 g/mol
LogP4.70
Rot. Bonds4

About (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137225140) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137225140
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(O)c4)NC3=O)c2C)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-11-16(15(2)26(14)18-7-9-20(29-3)10-8-18)12-21-22(28)25-23(30-21)24-17-5-4-6-19(27)13-17/h4-13,27H,1-3H3,(H,24,25,28)/b21-12-
InChIKeyRTYHWQWUZGEAOW-MTJSOVHGSA-N
XLogP4.70
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021050
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 137050199
(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025
methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137051005
(5Z)-2-(4-ethoxyphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034693
ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 135592423
(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137064981
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137064800
(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137131352

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137225140) is (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(O)c4)NC3=O)c2C)cc1.
What is the InChIKey of (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RTYHWQWUZGEAOW-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-11-16(15(2)26(14)18-7-9-20(29-3)10-8-18)12-21-22(28)25-23(30-21)24-17-5-4-6-19(27)13-17/h4-13,27H,1-3H3,(H,24,25,28)/b21-12-.
What are the key properties of (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137225140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).