N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide

C21H18N2OS3 — CID 16874537

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
SMILESCc1sc(NC(=O)CSc2ccccc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H18N2OS3/c1-13-14(2)26-21(23-18(24)12-25-15-8-4-3-5-9-15)19(13)20-22-16-10-6-7-11-17(16)27-20/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyZWUITEMZSJKDIL-UHFFFAOYSA-N
MW410.59 g/mol
LogP6.37
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide (PubChem CID 16874537) has the molecular formula C21H18N2OS3 and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
PubChem CID16874537
Molecular FormulaC21H18N2OS3
Molecular Weight410.59 g/mol
Exact Mass410.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
SMILESCc1sc(NC(=O)CSc2ccccc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H18N2OS3/c1-13-14(2)26-21(23-18(24)12-25-15-8-4-3-5-9-15)19(13)20-22-16-10-6-7-11-17(16)27-20/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyZWUITEMZSJKDIL-UHFFFAOYSA-N
XLogP6.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide
CID 29033966
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
CID 16874519
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 44949831
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16874501
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-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 41151935
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,4-dichlorobenzamide
CID 16874469

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide (CID 16874537) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide is Cc1sc(NC(=O)CSc2ccccc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide?
The InChIKey is ZWUITEMZSJKDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS3/c1-13-14(2)26-21(23-18(24)12-25-15-8-4-3-5-9-15)19(13)20-22-16-10-6-7-11-17(16)27-20/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide has a molecular weight of 410.59 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 16874537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).