N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide

C18H16FN3O2S — CID 3160188

IUPACN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1
InChIInChI=1S/C18H16FN3O2S/c1-2-5-16(23)22-18-21-14-9-8-11(10-15(14)25-18)20-17(24)12-6-3-4-7-13(12)19/h3-4,6-10H,2,5H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRCFCRWKFLPHHBZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.43
Rot. Bonds5

About N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide

N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide (PubChem CID 3160188) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide
PubChem CID3160188
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1
InChIInChI=1S/C18H16FN3O2S/c1-2-5-16(23)22-18-21-14-9-8-11(10-15(14)25-18)20-17(24)12-6-3-4-7-13(12)19/h3-4,6-10H,2,5H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRCFCRWKFLPHHBZ-UHFFFAOYSA-N
XLogP4.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide (CID 3160188) is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide is CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1.
What is the InChIKey of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide?
The InChIKey is RCFCRWKFLPHHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-2-5-16(23)22-18-21-14-9-8-11(10-15(14)25-18)20-17(24)12-6-3-4-7-13(12)19/h3-4,6-10H,2,5H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide?
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide has a molecular weight of 357.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 3160188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).