2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide

C21H20N2O3S2 — CID 55587219

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCOc1cccc2cc(C(C)NC(=O)CSCc3nc4ccccc4s3)oc12
InChIInChI=1S/C21H20N2O3S2/c1-13(17-10-14-6-5-8-16(25-2)21(14)26-17)22-19(24)11-27-12-20-23-15-7-3-4-9-18(15)28-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)
InChIKeyUOXRJEVNMMUSSD-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.16
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide (PubChem CID 55587219) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
PubChem CID55587219
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCOc1cccc2cc(C(C)NC(=O)CSCc3nc4ccccc4s3)oc12
InChIInChI=1S/C21H20N2O3S2/c1-13(17-10-14-6-5-8-16(25-2)21(14)26-17)22-19(24)11-27-12-20-23-15-7-3-4-9-18(15)28-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)
InChIKeyUOXRJEVNMMUSSD-UHFFFAOYSA-N
XLogP5.16
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 33001757
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
N-[3-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55588391
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
CID 46421732
3-(3,4-dimethoxyphenyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propanamide
CID 55588613
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 55588029
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 40989497
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55706810

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide (CID 55587219) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide is COc1cccc2cc(C(C)NC(=O)CSCc3nc4ccccc4s3)oc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The InChIKey is UOXRJEVNMMUSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-13(17-10-14-6-5-8-16(25-2)21(14)26-17)22-19(24)11-27-12-20-23-15-7-3-4-9-18(15)28-20/h3-10,13H,11-12H2,1-2H3,(H,22,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide is sourced from PubChem (CID 55587219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).