3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C21H13N3O2S — CID 7948379

IUPAC3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1cccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c1
InChIInChI=1S/C21H13N3O2S/c22-13-14-5-4-6-15(11-14)20(25)24-21-23-18-10-9-17(12-19(18)27-21)26-16-7-2-1-3-8-16/h1-12H,(H,23,24,25)
InChIKeyCOKNZNSVLXAVAD-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.21
Rot. Bonds4

About 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7948379) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID7948379
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1cccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c1
InChIInChI=1S/C21H13N3O2S/c22-13-14-5-4-6-15(11-14)20(25)24-21-23-18-10-9-17(12-19(18)27-21)26-16-7-2-1-3-8-16/h1-12H,(H,23,24,25)
InChIKeyCOKNZNSVLXAVAD-UHFFFAOYSA-N
XLogP5.21
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
3-(dimethylsulfamoyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 4800277
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 7543008
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948430
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744
2-oxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-quinoline-4-carboxamide
CID 7872514

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 7948379) is 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is N#Cc1cccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c1.
What is the InChIKey of 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is COKNZNSVLXAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S/c22-13-14-5-4-6-15(11-14)20(25)24-21-23-18-10-9-17(12-19(18)27-21)26-16-7-2-1-3-8-16/h1-12H,(H,23,24,25).
What are the key properties of 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 371.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7948379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).