N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

C16H12ClFN2OS2 — CID 7546262

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C16H12ClFN2OS2/c17-12-2-1-3-13-15(12)20-16(23-13)19-14(21)8-9-22-11-6-4-10(18)5-7-11/h1-7H,8-9H2,(H,19,20,21)
InChIKeyAJIJICZLXRJISL-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.21
Rot. Bonds5

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 7546262) has the molecular formula C16H12ClFN2OS2 and a molecular weight of 366.87 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID7546262
Molecular FormulaC16H12ClFN2OS2
Molecular Weight366.87 g/mol
Exact Mass366.01
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C16H12ClFN2OS2/c17-12-2-1-3-13-15(12)20-16(23-13)19-14(21)8-9-22-11-6-4-10(18)5-7-11/h1-7H,8-9H2,(H,19,20,21)
InChIKeyAJIJICZLXRJISL-UHFFFAOYSA-N
XLogP5.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597144
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544666
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide
CID 18586778
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide
CID 7600262
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117742

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 7546262) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is AJIJICZLXRJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS2/c17-12-2-1-3-13-15(12)20-16(23-13)19-14(21)8-9-22-11-6-4-10(18)5-7-11/h1-7H,8-9H2,(H,19,20,21).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 366.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 7546262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).