(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H21N3O2S2 — CID 6520016

IUPAC(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=S
InChIInChI=1S/C20H21N3O2S2/c1-14-3-4-15(2)22(14)23-19(24)18(27-20(23)26)13-16-5-7-17(8-6-16)21-9-11-25-12-10-21/h3-8,13H,9-12H2,1-2H3/b18-13-
InChIKeySITZKGKUCIELIW-AQTBWJFISA-N
MW399.54 g/mol
LogP3.48
Rot. Bonds3

About (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6520016) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6520016
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=S
InChIInChI=1S/C20H21N3O2S2/c1-14-3-4-15(2)22(14)23-19(24)18(27-20(23)26)13-16-5-7-17(8-6-16)21-9-11-25-12-10-21/h3-8,13H,9-12H2,1-2H3/b18-13-
InChIKeySITZKGKUCIELIW-AQTBWJFISA-N
XLogP3.48
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3959380
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650244
(5Z)-3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2029627
3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763612
4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409731
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202665
ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 1494132
(5Z)-3-methyl-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126107086
(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194305
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204201
3-morpholin-4-yl-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763594

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6520016) is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=S.
What is the InChIKey of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SITZKGKUCIELIW-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-14-3-4-15(2)22(14)23-19(24)18(27-20(23)26)13-16-5-7-17(8-6-16)21-9-11-25-12-10-21/h3-8,13H,9-12H2,1-2H3/b18-13-.
What are the key properties of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6520016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).