N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide

C11H8ClN3OS — CID 168522201

IUPACN-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide
SMILESCc1nc2ccc(NC(=O)CC#N)c(Cl)c2s1
InChIInChI=1S/C11H8ClN3OS/c1-6-14-8-3-2-7(10(12)11(8)17-6)15-9(16)4-5-13/h2-3H,4H2,1H3,(H,15,16)
InChIKeyIUDHKBNEIAEYGW-UHFFFAOYSA-N
MW265.73 g/mol
LogP3.11
Rot. Bonds2

About N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide

N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide (PubChem CID 168522201) has the molecular formula C11H8ClN3OS and a molecular weight of 265.73 g/mol. Its IUPAC name is N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide
PubChem CID168522201
Molecular FormulaC11H8ClN3OS
Molecular Weight265.73 g/mol
Exact Mass265.01
IUPAC NameN-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide
SMILESCc1nc2ccc(NC(=O)CC#N)c(Cl)c2s1
InChIInChI=1S/C11H8ClN3OS/c1-6-14-8-3-2-7(10(12)11(8)17-6)15-9(16)4-5-13/h2-3H,4H2,1H3,(H,15,16)
InChIKeyIUDHKBNEIAEYGW-UHFFFAOYSA-N
XLogP3.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide?
The IUPAC name of N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide (CID 168522201) is N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide.
What is the SMILES notation for N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide?
The canonical SMILES for N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide is Cc1nc2ccc(NC(=O)CC#N)c(Cl)c2s1.
What is the InChIKey of N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide?
The InChIKey is IUDHKBNEIAEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3OS/c1-6-14-8-3-2-7(10(12)11(8)17-6)15-9(16)4-5-13/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide?
N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide has a molecular weight of 265.73 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-cyanoacetamide is sourced from PubChem (CID 168522201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).