N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide

C23H16N4O2S2 — CID 55769470

IUPACN-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3Sc3ccccc3C#N)cc2s1
InChIInChI=1S/C23H16N4O2S2/c1-14(28)25-23-27-18-11-10-16(12-21(18)31-23)26-22(29)17-7-3-5-9-20(17)30-19-8-4-2-6-15(19)13-24/h2-12H,1H3,(H,26,29)(H,25,27,28)
InChIKeyWDMCYAUQZIWKAY-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.53
Rot. Bonds5

About N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide

N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide (PubChem CID 55769470) has the molecular formula C23H16N4O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide
PubChem CID55769470
Molecular FormulaC23H16N4O2S2
Molecular Weight444.54 g/mol
Exact Mass444.07
IUPAC NameN-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3Sc3ccccc3C#N)cc2s1
InChIInChI=1S/C23H16N4O2S2/c1-14(28)25-23-27-18-11-10-16(12-21(18)31-23)26-22(29)17-7-3-5-9-20(17)30-19-8-4-2-6-15(19)13-24/h2-12H,1H3,(H,26,29)(H,25,27,28)
InChIKeyWDMCYAUQZIWKAY-UHFFFAOYSA-N
XLogP5.53
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
2-(2-cyanophenyl)sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 43008037
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylquinoline-4-carboxamide
CID 60557428
N-[3-(carbamoylamino)phenyl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 34111218
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7267001
N-(2-acetamido-1,3-benzothiazol-6-yl)-5-chloro-2-fluorobenzamide
CID 55769791
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide (CID 55769470) is N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide is CC(=O)Nc1nc2ccc(NC(=O)c3ccccc3Sc3ccccc3C#N)cc2s1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The InChIKey is WDMCYAUQZIWKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S2/c1-14(28)25-23-27-18-11-10-16(12-21(18)31-23)26-22(29)17-7-3-5-9-20(17)30-19-8-4-2-6-15(19)13-24/h2-12H,1H3,(H,26,29)(H,25,27,28).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide has a molecular weight of 444.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide is sourced from PubChem (CID 55769470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).