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

C19H13FN4OS2 — CID 25182427

IUPACN-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1
InChIInChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-7-2-12(10-17(16)27-19)15-8-9-21-18(23-15)26-14-5-3-13(20)4-6-14/h2-10H,1H3,(H,22,24,25)
InChIKeyCBCKWIXMMSSPCV-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.00
Rot. Bonds4

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

N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182427) has the molecular formula C19H13FN4OS2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182427
Molecular FormulaC19H13FN4OS2
Molecular Weight396.47 g/mol
Exact Mass396.05
IUPAC NameN-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1
InChIInChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-7-2-12(10-17(16)27-19)15-8-9-21-18(23-15)26-14-5-3-13(20)4-6-14/h2-10H,1H3,(H,22,24,25)
InChIKeyCBCKWIXMMSSPCV-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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Related Compounds

N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182428
N-[6-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182282
N-[6-[2-[(4-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182867
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 91265039
N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 87636225
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316
N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane
CID 143757655
N-[6-(6-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 143757565
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-[6-(6-chloro-2-methoxypyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
CID 86240110
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182427) is N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is CBCKWIXMMSSPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4OS2/c1-11(25)22-19-24-16-7-2-12(10-17(16)27-19)15-8-9-21-18(23-15)26-14-5-3-13(20)4-6-14/h2-10H,1H3,(H,22,24,25).
What are the key properties of N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(4-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-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).