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

C20H16N4OS2 — CID 25182711

IUPACN-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C20H16N4OS2/c1-12-3-6-15(7-4-12)26-19-21-10-9-16(23-19)14-5-8-17-18(11-14)27-20(24-17)22-13(2)25/h3-11H,1-2H3,(H,22,24,25)
InChIKeyMPHAVQZPYRQKGL-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.17
Rot. Bonds4

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

N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182711) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182711
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC NameN-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C20H16N4OS2/c1-12-3-6-15(7-4-12)26-19-21-10-9-16(23-19)14-5-8-17-18(11-14)27-20(24-17)22-13(2)25/h3-11H,1-2H3,(H,22,24,25)
InChIKeyMPHAVQZPYRQKGL-UHFFFAOYSA-N
XLogP5.17
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182711) is N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is MPHAVQZPYRQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-12-3-6-15(7-4-12)26-19-21-10-9-16(23-19)14-5-8-17-18(11-14)27-20(24-17)22-13(2)25/h3-11H,1-2H3,(H,22,24,25).
What are the key properties of N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(4-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 392.51 g/mol, XLogP of 5.17, 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-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).