2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H23N3O3S2 — CID 4880785

IUPAC2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S2/c1-4-27-16-9-10-17-18(11-16)29-21(23-17)28-13-20(26)24(3)12-19(25)22-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyZWVZNKJCQCWYML-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.19
Rot. Bonds8

About 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 4880785) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID4880785
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S2/c1-4-27-16-9-10-17-18(11-16)29-21(23-17)28-13-20(26)24(3)12-19(25)22-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyZWVZNKJCQCWYML-UHFFFAOYSA-N
XLogP4.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 17324739
2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4879092
2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2588989
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 4880785) is 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is CCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)sc2c1.
What is the InChIKey of 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is ZWVZNKJCQCWYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-4-27-16-9-10-17-18(11-16)29-21(23-17)28-13-20(26)24(3)12-19(25)22-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,22,25).
What are the key properties of 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4880785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).