methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C11H14F3N3O3S — CID 118411250

IUPACmethyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC1NCCS1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h9,15,17H,3-4H2,1-2H3,(H,16,19)
InChIKeyIYCAYAZSJFHHTB-UHFFFAOYSA-N
MW325.31 g/mol
LogP0.07
Rot. Bonds3

About methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 118411250) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID118411250
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC1NCCS1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h9,15,17H,3-4H2,1-2H3,(H,16,19)
InChIKeyIYCAYAZSJFHHTB-UHFFFAOYSA-N
XLogP0.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 118411250) is methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(NC1NCCS1)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is IYCAYAZSJFHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h9,15,17H,3-4H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 325.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 118411250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).