4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

C18H15F3N2O3S — CID 45493480

IUPAC4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)26-13-9-7-12(8-10-13)22-16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)27-23/h1-2,4-5,7-10H,3,6,11H2,(H,22,24)
InChIKeySAWWMSCNKHBXCZ-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.38
Rot. Bonds6

About 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 45493480) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID45493480
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)26-13-9-7-12(8-10-13)22-16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)27-23/h1-2,4-5,7-10H,3,6,11H2,(H,22,24)
InChIKeySAWWMSCNKHBXCZ-UHFFFAOYSA-N
XLogP4.38
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 45493480) is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is O=C(CCCn1sc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is SAWWMSCNKHBXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)26-13-9-7-12(8-10-13)22-16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)27-23/h1-2,4-5,7-10H,3,6,11H2,(H,22,24).
What are the key properties of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 396.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 45493480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).