N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

C17H13N3OS2 — CID 892329

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIInChI=1S/C17H13N3OS2/c1-11(21)19-14-6-7-15-16(8-14)23-17(20-15)22-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeySDELKODFFARDNG-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.42
Rot. Bonds4

About N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 892329) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
PubChem CID892329
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIInChI=1S/C17H13N3OS2/c1-11(21)19-14-6-7-15-16(8-14)23-17(20-15)22-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeySDELKODFFARDNG-UHFFFAOYSA-N
XLogP4.42
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 6620668
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 20939372

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (CID 892329) is N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is SDELKODFFARDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-11(21)19-14-6-7-15-16(8-14)23-17(20-15)22-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 339.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 892329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).