N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

C20H14BrClN2O2S — CID 43836942

IUPACN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H14BrClN2O2S/c1-11-18(9-12-6-7-14(21)15(22)8-12)27-20(23-11)24-19(25)17-10-13-4-2-3-5-16(13)26-17/h2-8,10H,9H2,1H3,(H,23,24,25)
InChIKeyXDYOLQRPAZVZRP-UHFFFAOYSA-N
MW461.77 g/mol
LogP6.46
Rot. Bonds4

About N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 43836942) has the molecular formula C20H14BrClN2O2S and a molecular weight of 461.77 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
PubChem CID43836942
Molecular FormulaC20H14BrClN2O2S
Molecular Weight461.77 g/mol
Exact Mass459.96
IUPAC NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H14BrClN2O2S/c1-11-18(9-12-6-7-14(21)15(22)8-12)27-20(23-11)24-19(25)17-10-13-4-2-3-5-16(13)26-17/h2-8,10H,9H2,1H3,(H,23,24,25)
InChIKeyXDYOLQRPAZVZRP-UHFFFAOYSA-N
XLogP6.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.77
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-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 N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (CID 43836942) is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is XDYOLQRPAZVZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O2S/c1-11-18(9-12-6-7-14(21)15(22)8-12)27-20(23-11)24-19(25)17-10-13-4-2-3-5-16(13)26-17/h2-8,10H,9H2,1H3,(H,23,24,25).
What are the key properties of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 461.77 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 43836942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).