5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide

C22H20ClN3O2S2 — CID 134082029

IUPAC5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1cccs1
InChIInChI=1S/C22H20ClN3O2S2/c1-14-16(22(24)27)11-19(26(14)9-8-15-5-4-10-29-15)18-13-30-21(25-18)12-28-20-7-3-2-6-17(20)23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,24,27)
InChIKeyNFSDMZGVRJPAQB-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.56
Rot. Bonds8

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (PubChem CID 134082029) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
PubChem CID134082029
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1cccs1
InChIInChI=1S/C22H20ClN3O2S2/c1-14-16(22(24)27)11-19(26(14)9-8-15-5-4-10-29-15)18-13-30-21(25-18)12-28-20-7-3-2-6-17(20)23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,24,27)
InChIKeyNFSDMZGVRJPAQB-UHFFFAOYSA-N
XLogP5.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide 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 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (CID 134082029) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1cccs1.
What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?
The InChIKey is NFSDMZGVRJPAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-14-16(22(24)27)11-19(26(14)9-8-15-5-4-10-29-15)18-13-30-21(25-18)12-28-20-7-3-2-6-17(20)23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,24,27).
What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide has a molecular weight of 458.01 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).