N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide

C16H11N3OS2 — CID 168524356

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C16H11N3OS2/c17-10-9-15(20)18-11-5-1-3-7-13(11)21-16-19-12-6-2-4-8-14(12)22-16/h1-8H,9H2,(H,18,20)
InChIKeyQYRGHVXWSODEBO-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.30
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide

N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide (PubChem CID 168524356) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
PubChem CID168524356
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C16H11N3OS2/c17-10-9-15(20)18-11-5-1-3-7-13(11)21-16-19-12-6-2-4-8-14(12)22-16/h1-8H,9H2,(H,18,20)
InChIKeyQYRGHVXWSODEBO-UHFFFAOYSA-N
XLogP4.30
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
CID 169360129
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16601030
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide
CID 168523166
N-(2H-benzotriazol-4-yl)-2-cyanoacetamide
CID 110470082
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide (CID 168524356) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccccc1Sc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide?
The InChIKey is QYRGHVXWSODEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c17-10-9-15(20)18-11-5-1-3-7-13(11)21-16-19-12-6-2-4-8-14(12)22-16/h1-8H,9H2,(H,18,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide has a molecular weight of 325.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168524356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).