N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

C19H13FN4OS2 — CID 51357944

IUPACN-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1
InChIInChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-6-5-12(9-17(16)27-19)15-7-8-21-18(23-15)26-14-4-2-3-13(20)10-14/h2-10H,1H3,(H,22,24,25)
InChIKeyNUONSZZBOOKGRC-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.00
Rot. Bonds4

About N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51357944) has the molecular formula C19H13FN4OS2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51357944
Molecular FormulaC19H13FN4OS2
Molecular Weight396.47 g/mol
Exact Mass396.05
IUPAC NameN-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1
InChIInChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-6-5-12(9-17(16)27-19)15-7-8-21-18(23-15)26-14-4-2-3-13(20)10-14/h2-10H,1H3,(H,22,24,25)
InChIKeyNUONSZZBOOKGRC-UHFFFAOYSA-N
XLogP5.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51357944) is N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NUONSZZBOOKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-6-5-12(9-17(16)27-19)15-7-8-21-18(23-15)26-14-4-2-3-13(20)10-14/h2-10H,1H3,(H,22,24,25).
What are the key properties of N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).