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

C20H16N4O2S2 — CID 25182868

IUPACN-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIInChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-17-7-6-13(10-18(17)28-20)16-8-9-21-19(23-16)27-15-5-3-4-14(11-15)26-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyINBNTRBWUKHTMM-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.87
Rot. Bonds5

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

N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182868) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182868
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC NameN-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIInChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-17-7-6-13(10-18(17)28-20)16-8-9-21-19(23-16)27-15-5-3-4-14(11-15)26-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyINBNTRBWUKHTMM-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182868) is N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is COc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1.
What is the InChIKey of N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is INBNTRBWUKHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-12(25)22-20-24-17-7-6-13(10-18(17)28-20)16-8-9-21-19(23-16)27-15-5-3-4-14(11-15)26-2/h3-11H,1-2H3,(H,22,24,25).
What are the key properties of N-[6-[2-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(3-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-(3-methoxyphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).