N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide

C16H12F2N2OS — CID 2409677

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H12F2N2OS/c17-11-8-12(18)15-13(9-11)22-16(20-15)19-14(21)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20,21)
InChIKeyKUUPFDHYVLXLMU-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.15
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide (PubChem CID 2409677) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
PubChem CID2409677
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H12F2N2OS/c17-11-8-12(18)15-13(9-11)22-16(20-15)19-14(21)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20,21)
InChIKeyKUUPFDHYVLXLMU-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide (CID 2409677) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The InChIKey is KUUPFDHYVLXLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c17-11-8-12(18)15-13(9-11)22-16(20-15)19-14(21)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20,21).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide has a molecular weight of 318.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2409677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).