(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21N3O3S2 — CID 126206540

IUPAC(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccncc1
InChIInChI=1S/C23H21N3O3S2/c1-15-4-5-16(2)25(15)26-22(27)21(31-23(26)30)13-18-6-7-19(20(12-18)28-3)29-14-17-8-10-24-11-9-17/h4-13H,14H2,1-3H3/b21-13+
InChIKeyRHJVFWNVASERRT-FYJGNVAPSA-N
MW451.57 g/mol
LogP4.62
Rot. Bonds6

About (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126206540) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126206540
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccncc1
InChIInChI=1S/C23H21N3O3S2/c1-15-4-5-16(2)25(15)26-22(27)21(31-23(26)30)13-18-6-7-19(20(12-18)28-3)29-14-17-8-10-24-11-9-17/h4-13H,14H2,1-3H3/b21-13+
InChIKeyRHJVFWNVASERRT-FYJGNVAPSA-N
XLogP4.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345791
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 126210834
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207284
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348030
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204201
3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4518815
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498589
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1494142
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203477
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126152360
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126206540) is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccncc1.
What is the InChIKey of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RHJVFWNVASERRT-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-15-4-5-16(2)25(15)26-22(27)21(31-23(26)30)13-18-6-7-19(20(12-18)28-3)29-14-17-8-10-24-11-9-17/h4-13H,14H2,1-3H3/b21-13+.
What are the key properties of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126206540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).