3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

C20H18N2O4S2 — CID 986538

IUPAC3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)oc2c1C
InChIInChI=1S/C20H18N2O4S2/c1-10-5-7-14-12(3)18(26-17(14)11(10)2)19(23)22-20-21-15-8-6-13(28(4,24)25)9-16(15)27-20/h5-9H,1-4H3,(H,21,22,23)
InChIKeyBPRYACWPGPWLNJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.62
Rot. Bonds3

About 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 986538) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
PubChem CID986538
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)oc2c1C
InChIInChI=1S/C20H18N2O4S2/c1-10-5-7-14-12(3)18(26-17(14)11(10)2)19(23)22-20-21-15-8-6-13(28(4,24)25)9-16(15)27-20/h5-9H,1-4H3,(H,21,22,23)
InChIKeyBPRYACWPGPWLNJ-UHFFFAOYSA-N
XLogP4.62
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
5-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17013473
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)furo[3,2-b]pyridine-2-carboxamide
CID 16906882
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5,7-trimethyl-1-benzofuran-2-carboxamide
CID 18854262

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (CID 986538) is 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)oc2c1C.
What is the InChIKey of 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is BPRYACWPGPWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-10-5-7-14-12(3)18(26-17(14)11(10)2)19(23)22-20-21-15-8-6-13(28(4,24)25)9-16(15)27-20/h5-9H,1-4H3,(H,21,22,23).
What are the key properties of 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 986538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).