dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate

C23H25N3O5S — CID 42998337

IUPACdimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(-c3csc(N4CCOCC4)n3)c2C)c1
InChIInChI=1S/C23H25N3O5S/c1-14-9-19(20-13-32-23(24-20)25-5-7-31-8-6-25)15(2)26(14)18-11-16(21(27)29-3)10-17(12-18)22(28)30-4/h9-13H,5-8H2,1-4H3
InChIKeyKAHHHEHEMYDLML-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.63
Rot. Bonds5

About dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 42998337) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID42998337
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namedimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(-c3csc(N4CCOCC4)n3)c2C)c1
InChIInChI=1S/C23H25N3O5S/c1-14-9-19(20-13-32-23(24-20)25-5-7-31-8-6-25)15(2)26(14)18-11-16(21(27)29-3)10-17(12-18)22(28)30-4/h9-13H,5-8H2,1-4H3
InChIKeyKAHHHEHEMYDLML-UHFFFAOYSA-N
XLogP3.63
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42998335
4-[4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]morpholine
CID 17443525
3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]-5-methyl-1,2-oxazole
CID 7602102
(4-hydroxypiperidin-1-yl)-[4-methoxy-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]methanone
CID 91958350
2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 162360505
4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]morpholine
CID 167843609
N-[5-(dimethylamino)pentan-2-yl]-4-methoxy-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide
CID 91958362
2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)aniline
CID 167513347
4-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]morpholine;hydrochloride
CID 72720133
N'-[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 30599265
methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
CID 142463558
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41248355

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 42998337) is dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(-c3csc(N4CCOCC4)n3)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is KAHHHEHEMYDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-9-19(20-13-32-23(24-20)25-5-7-31-8-6-25)15(2)26(14)18-11-16(21(27)29-3)10-17(12-18)22(28)30-4/h9-13H,5-8H2,1-4H3.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 42998337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).