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

C21H18N4O2S2 — CID 25182428

IUPACN-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c(C)c1
InChIInChI=1S/C21H18N4O2S2/c1-12-10-15(27-3)5-7-18(12)28-20-22-9-8-16(24-20)14-4-6-17-19(11-14)29-21(25-17)23-13(2)26/h4-11H,1-3H3,(H,23,25,26)
InChIKeyAQDAXKOTONNHPH-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.18
Rot. Bonds5

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

N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182428) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182428
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c(C)c1
InChIInChI=1S/C21H18N4O2S2/c1-12-10-15(27-3)5-7-18(12)28-20-22-9-8-16(24-20)14-4-6-17-19(11-14)29-21(25-17)23-13(2)26/h4-11H,1-3H3,(H,23,25,26)
InChIKeyAQDAXKOTONNHPH-UHFFFAOYSA-N
XLogP5.18
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[2-[(4-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182867
N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182427
N-[6-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182282
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
N-[6-(6-chloro-2-methoxypyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
CID 86240110
2-acetamido-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 39046251
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane
CID 143757655
N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 91265039
N-[6-(6-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 143757565
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182428) is N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c(C)c1.
What is the InChIKey of N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AQDAXKOTONNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-12-10-15(27-3)5-7-18(12)28-20-22-9-8-16(24-20)14-4-6-17-19(11-14)29-21(25-17)23-13(2)26/h4-11H,1-3H3,(H,23,25,26).
What are the key properties of N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 422.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).