methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate

C17H18N4O6S2 — CID 168561566

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O6S2/c1-27-16(24)13-10-21(7-8-22)15(23)14(13)19-11-2-4-12(5-3-11)29(25,26)20-17-18-6-9-28-17/h2-6,9,19,22H,7-8,10H2,1H3,(H,18,20)
InChIKeyUXQJJJFPRXLPBU-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.62
Rot. Bonds8

About methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168561566) has the molecular formula C17H18N4O6S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168561566
Molecular FormulaC17H18N4O6S2
Molecular Weight438.49 g/mol
Exact Mass438.07
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O6S2/c1-27-16(24)13-10-21(7-8-22)15(23)14(13)19-11-2-4-12(5-3-11)29(25,26)20-17-18-6-9-28-17/h2-6,9,19,22H,7-8,10H2,1H3,(H,18,20)
InChIKeyUXQJJJFPRXLPBU-UHFFFAOYSA-N
XLogP0.62
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168564405
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate
CID 168562256
methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563188
methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563593
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate (CID 168561566) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is UXQJJJFPRXLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S2/c1-27-16(24)13-10-21(7-8-22)15(23)14(13)19-11-2-4-12(5-3-11)29(25,26)20-17-18-6-9-28-17/h2-6,9,19,22H,7-8,10H2,1H3,(H,18,20).
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).