(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one

C20H22N4O2S — CID 30851641

IUPAC(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-11-15(12-18-19(25)22-20(21)27-18)14(2)24(13)17-5-3-16(4-6-17)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25)/b18-12+
InChIKeySCSMLITUIDEUAM-LDADJPATSA-N
MW382.49 g/mol
LogP2.86
Rot. Bonds3

About (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 30851641) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one
PubChem CID30851641
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-11-15(12-18-19(25)22-20(21)27-18)14(2)24(13)17-5-3-16(4-6-17)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25)/b18-12+
InChIKeySCSMLITUIDEUAM-LDADJPATSA-N
XLogP2.86
TPSA72.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126149747
(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 7346432
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138664
(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 30851642
2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 3471496
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137044574
(5E)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50874287
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 75572457
(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
CID 12965952
4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126275837
(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126137227
2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 3892718

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one (CID 30851641) is (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one is Cc1cc(/C=C2/SC(N)=NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is SCSMLITUIDEUAM-LDADJPATSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-11-15(12-18-19(25)22-20(21)27-18)14(2)24(13)17-5-3-16(4-6-17)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25)/b18-12+.
What are the key properties of (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 382.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 30851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).