N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide

C20H16N2O2S3 — CID 44949831

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H16N2O2S3/c1-24-13-6-8-14(9-7-13)26-12-18(23)22-19-15(10-11-25-19)20-21-16-4-2-3-5-17(16)27-20/h2-11H,12H2,1H3,(H,22,23)
InChIKeyKPSUKMUNZNTOHW-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.76
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 44949831) has the molecular formula C20H16N2O2S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID44949831
Molecular FormulaC20H16N2O2S3
Molecular Weight412.56 g/mol
Exact Mass412.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H16N2O2S3/c1-24-13-6-8-14(9-7-13)26-12-18(23)22-19-15(10-11-25-19)20-21-16-4-2-3-5-17(16)27-20/h2-11H,12H2,1H3,(H,22,23)
InChIKeyKPSUKMUNZNTOHW-UHFFFAOYSA-N
XLogP5.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44994505
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-thiophen-2-ylacetamide
CID 41340366
(2R)-N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-phenoxypropanamide
CID 51696287
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
methyl N-[2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]thiophene-3-carbonyl]carbamate
CID 41320632
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,6-difluorobenzamide
CID 44949763
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(5-chlorothiophen-2-yl)acetamide
CID 41341043
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874660
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 44949720
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952292
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide (CID 44949831) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)Nc2sccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is KPSUKMUNZNTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S3/c1-24-13-6-8-14(9-7-13)26-12-18(23)22-19-15(10-11-25-19)20-21-16-4-2-3-5-17(16)27-20/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 412.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 44949831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).