4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C16H11N3O2S — CID 3563195

IUPAC4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C16H11N3O2S/c1-21-12-3-2-4-13-14(12)18-16(22-13)19-15(20)11-7-5-10(9-17)6-8-11/h2-8H,1H3,(H,18,19,20)
InChIKeyQZLYNPNGGSSLHE-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.43
Rot. Bonds3

About 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3563195) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID3563195
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C16H11N3O2S/c1-21-12-3-2-4-13-14(12)18-16(22-13)19-15(20)11-7-5-10(9-17)6-8-11/h2-8H,1H3,(H,18,19,20)
InChIKeyQZLYNPNGGSSLHE-UHFFFAOYSA-N
XLogP3.43
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 3563195) is 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is QZLYNPNGGSSLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-21-12-3-2-4-13-14(12)18-16(22-13)19-15(20)11-7-5-10(9-17)6-8-11/h2-8H,1H3,(H,18,19,20).
What are the key properties of 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 309.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).