N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide

C16H13FN2OS2 — CID 18585543

IUPACN-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccc2scnc2c1
InChIInChI=1S/C16H13FN2OS2/c17-11-1-4-13(5-2-11)21-8-7-16(20)19-12-3-6-15-14(9-12)18-10-22-15/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyQVBMMMFNSNKIJN-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.56
Rot. Bonds5

About N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide

N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 18585543) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID18585543
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC NameN-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccc2scnc2c1
InChIInChI=1S/C16H13FN2OS2/c17-11-1-4-13(5-2-11)21-8-7-16(20)19-12-3-6-15-14(9-12)18-10-22-15/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyQVBMMMFNSNKIJN-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 18585543) is N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(F)cc1)Nc1ccc2scnc2c1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is QVBMMMFNSNKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c17-11-1-4-13(5-2-11)21-8-7-16(20)19-12-3-6-15-14(9-12)18-10-22-15/h1-6,9-10H,7-8H2,(H,19,20).
What are the key properties of N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 332.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 18585543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).