2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C19H17N3O2S3 — CID 8883135

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSCc3nc4ccccc4s3)sc2c1
InChIInChI=1S/C19H17N3O2S3/c1-2-24-12-7-8-14-16(9-12)27-19(21-14)22-17(23)10-25-11-18-20-13-5-3-4-6-15(13)26-18/h3-9H,2,10-11H2,1H3,(H,21,22,23)
InChIKeyYLRQHYVWMPSFBD-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.18
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 8883135) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID8883135
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSCc3nc4ccccc4s3)sc2c1
InChIInChI=1S/C19H17N3O2S3/c1-2-24-12-7-8-14-16(9-12)27-19(21-14)22-17(23)10-25-11-18-20-13-5-3-4-6-15(13)26-18/h3-9H,2,10-11H2,1H3,(H,21,22,23)
InChIKeyYLRQHYVWMPSFBD-UHFFFAOYSA-N
XLogP5.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 9323395
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17455130
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[5-methyl-4-(2-methylpropyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 5299734
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 8883135) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSCc3nc4ccccc4s3)sc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YLRQHYVWMPSFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-2-24-12-7-8-14-16(9-12)27-19(21-14)22-17(23)10-25-11-18-20-13-5-3-4-6-15(13)26-18/h3-9H,2,10-11H2,1H3,(H,21,22,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 415.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 8883135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).