[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone

C23H26FN3O6S — CID 126561819

IUPAC[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
SMILESCc1cc(C(=O)c2cnc(NC[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O6S/c1-11-7-15(12(2)27(11)14-5-3-13(24)4-6-14)19(29)18-9-26-23(34-18)25-8-16-20(30)22(32)21(31)17(10-28)33-16/h3-7,9,16-17,20-22,28,30-32H,8,10H2,1-2H3,(H,25,26)/t16-,17-,20-,21-,22-/m1/s1
InChIKeyVRTQOWKICMSJDZ-FXJJGOGXSA-N
MW491.54 g/mol
LogP1.18
Rot. Bonds7

About [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone

[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone (PubChem CID 126561819) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
PubChem CID126561819
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
SMILESCc1cc(C(=O)c2cnc(NC[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O6S/c1-11-7-15(12(2)27(11)14-5-3-13(24)4-6-14)19(29)18-9-26-23(34-18)25-8-16-20(30)22(32)21(31)17(10-28)33-16/h3-7,9,16-17,20-22,28,30-32H,8,10H2,1-2H3,(H,25,26)/t16-,17-,20-,21-,22-/m1/s1
InChIKeyVRTQOWKICMSJDZ-FXJJGOGXSA-N
XLogP1.18
TPSA137.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone (CID 126561819) is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone is Cc1cc(C(=O)c2cnc(NC[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The InChIKey is VRTQOWKICMSJDZ-FXJJGOGXSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-11-7-15(12(2)27(11)14-5-3-13(24)4-6-14)19(29)18-9-26-23(34-18)25-8-16-20(30)22(32)21(31)17(10-28)33-16/h3-7,9,16-17,20-22,28,30-32H,8,10H2,1-2H3,(H,25,26)/t16-,17-,20-,21-,22-/m1/s1.
What are the key properties of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone has a molecular weight of 491.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 126561819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).