N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide

C22H14N4O2S — CID 46290848

IUPACN-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C22H14N4O2S/c23-13-14-6-8-16(9-7-14)20(27)24-17-10-11-18-19(12-17)29-22(25-18)26-21(28)15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26,28)
InChIKeyALYNHSWPTRCQFO-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.67
Rot. Bonds4

About N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide

N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide (PubChem CID 46290848) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
PubChem CID46290848
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC NameN-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C22H14N4O2S/c23-13-14-6-8-16(9-7-14)20(27)24-17-10-11-18-19(12-17)29-22(25-18)26-21(28)15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26,28)
InChIKeyALYNHSWPTRCQFO-UHFFFAOYSA-N
XLogP4.67
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide?
The IUPAC name of N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide (CID 46290848) is N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide?
The canonical SMILES for N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1.
What is the InChIKey of N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide?
The InChIKey is ALYNHSWPTRCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c23-13-14-6-8-16(9-7-14)20(27)24-17-10-11-18-19(12-17)29-22(25-18)26-21(28)15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26,28).
What are the key properties of N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide?
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide has a molecular weight of 398.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide is sourced from PubChem (CID 46290848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).