3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide

C20H18N2O2S2 — CID 8871580

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)c1
InChIInChI=1S/C20H18N2O2S2/c1-13-5-4-6-14(11-13)22-19(23)18-16(12-26-20-21-9-10-25-20)15-7-2-3-8-17(15)24-18/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyZRNFFQQYKKVNFD-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.33
Rot. Bonds4

About 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 8871580) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
PubChem CID8871580
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)c1
InChIInChI=1S/C20H18N2O2S2/c1-13-5-4-6-14(11-13)22-19(23)18-16(12-26-20-21-9-10-25-20)15-7-2-3-8-17(15)24-18/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyZRNFFQQYKKVNFD-UHFFFAOYSA-N
XLogP5.33
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
CID 9081067
N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8762051
N-(2,3-dihydro-1H-inden-5-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8920919
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9092933
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2461594
N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
N-[3-(2-methylpropanoylamino)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 39131562
N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2679006
N-(3-methylphenyl)-3-(propan-2-ylamino)-1-benzofuran-2-carboxamide
CID 110827101
3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 4780812
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 24582389
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 18084321

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide (CID 8871580) is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide is Cc1cccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)c1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is ZRNFFQQYKKVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-13-5-4-6-14(11-13)22-19(23)18-16(12-26-20-21-9-10-25-20)15-7-2-3-8-17(15)24-18/h2-8,11H,9-10,12H2,1H3,(H,22,23).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide?
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8871580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).