N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

C21H17ClN2O3S — CID 7534803

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
SMILESCOc1ccc2c(CC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)coc2c1
InChIInChI=1S/C21H17ClN2O3S/c1-26-16-6-7-18-14(12-27-19(18)10-16)9-20(25)24-21-23-11-17(28-21)8-13-2-4-15(22)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,23,24,25)
InChIKeySYCOVLUAIBNGHA-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.32
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (PubChem CID 7534803) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
PubChem CID7534803
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
SMILESCOc1ccc2c(CC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)coc2c1
InChIInChI=1S/C21H17ClN2O3S/c1-26-16-6-7-18-14(12-27-19(18)10-16)9-20(25)24-21-23-11-17(28-21)8-13-2-4-15(22)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,23,24,25)
InChIKeySYCOVLUAIBNGHA-UHFFFAOYSA-N
XLogP5.32
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (CID 7534803) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is COc1ccc2c(CC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)coc2c1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The InChIKey is SYCOVLUAIBNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-26-16-6-7-18-14(12-27-19(18)10-16)9-20(25)24-21-23-11-17(28-21)8-13-2-4-15(22)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,23,24,25).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide has a molecular weight of 412.90 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 7534803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).