5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide

C23H19ClFN3O2S — CID 134082069

IUPAC5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1F
InChIInChI=1S/C23H19ClFN3O2S/c1-14-16(23(26)29)10-20(28(14)11-15-6-2-4-8-18(15)25)19-13-31-22(27-19)12-30-21-9-5-3-7-17(21)24/h2-10,13H,11-12H2,1H3,(H2,26,29)
InChIKeyGPBNSRXQNRFOHN-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.44
Rot. Bonds7

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide (PubChem CID 134082069) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
PubChem CID134082069
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1F
InChIInChI=1S/C23H19ClFN3O2S/c1-14-16(23(26)29)10-20(28(14)11-15-6-2-4-8-18(15)25)19-13-31-22(27-19)12-30-21-9-5-3-7-17(21)24/h2-10,13H,11-12H2,1H3,(H2,26,29)
InChIKeyGPBNSRXQNRFOHN-UHFFFAOYSA-N
XLogP5.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide (CID 134082069) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1F.
What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is GPBNSRXQNRFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-14-16(23(26)29)10-20(28(14)11-15-6-2-4-8-18(15)25)19-13-31-22(27-19)12-30-21-9-5-3-7-17(21)24/h2-10,13H,11-12H2,1H3,(H2,26,29).
What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 455.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 134082069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).