N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

C17H12ClF3N2OS — CID 40885230

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3cccc(C(F)(F)F)c3)n(C)c12
InChIInChI=1S/C17H12ClF3N2OS/c1-9-6-7-12(18)14-13(9)23(2)16(25-14)22-15(24)10-4-3-5-11(8-10)17(19,20)21/h3-8H,1-2H3/b22-16-
InChIKeyAFAUENPUAMJNDG-JWGURIENSA-N
MW384.81 g/mol
LogP4.96
Rot. Bonds1

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (PubChem CID 40885230) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
PubChem CID40885230
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3cccc(C(F)(F)F)c3)n(C)c12
InChIInChI=1S/C17H12ClF3N2OS/c1-9-6-7-12(18)14-13(9)23(2)16(25-14)22-15(24)10-4-3-5-11(8-10)17(19,20)21/h3-8H,1-2H3/b22-16-
InChIKeyAFAUENPUAMJNDG-JWGURIENSA-N
XLogP4.96
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (CID 40885230) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is Cc1ccc(Cl)c2s/c(=N\C(=O)c3cccc(C(F)(F)F)c3)n(C)c12.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is AFAUENPUAMJNDG-JWGURIENSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c1-9-6-7-12(18)14-13(9)23(2)16(25-14)22-15(24)10-4-3-5-11(8-10)17(19,20)21/h3-8H,1-2H3/b22-16-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 384.81 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 40885230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).