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

C20H16N4O2S2 — CID 25182562

IUPACN-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIInChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-15-8-7-13(11-18(15)28-20)14-9-10-21-19(23-14)27-17-6-4-3-5-16(17)26-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyIFFOQWGNQOQYNR-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.87
Rot. Bonds5

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

N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182562) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182562
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC NameN-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIInChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-15-8-7-13(11-18(15)28-20)14-9-10-21-19(23-14)27-17-6-4-3-5-16(17)26-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyIFFOQWGNQOQYNR-UHFFFAOYSA-N
XLogP4.87
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182562) is N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is COc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1.
What is the InChIKey of N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is IFFOQWGNQOQYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-15-8-7-13(11-18(15)28-20)14-9-10-21-19(23-14)27-17-6-4-3-5-16(17)26-2/h3-11H,1-2H3,(H,22,24,25).
What are the key properties of N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).