6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

C16H16N4O2S — CID 138018779

IUPAC6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc2sc(N3CCC(c4cc(=O)[nH]c(=O)[nH]4)C3)nc12
InChIInChI=1S/C16H16N4O2S/c1-9-3-2-4-12-14(9)19-16(23-12)20-6-5-10(8-20)11-7-13(21)18-15(22)17-11/h2-4,7,10H,5-6,8H2,1H3,(H2,17,18,21,22)
InChIKeyMXIZCCZUYPVEJP-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.98
Rot. Bonds2

About 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 138018779) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID138018779
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc2sc(N3CCC(c4cc(=O)[nH]c(=O)[nH]4)C3)nc12
InChIInChI=1S/C16H16N4O2S/c1-9-3-2-4-12-14(9)19-16(23-12)20-6-5-10(8-20)11-7-13(21)18-15(22)17-11/h2-4,7,10H,5-6,8H2,1H3,(H2,17,18,21,22)
InChIKeyMXIZCCZUYPVEJP-UHFFFAOYSA-N
XLogP1.98
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 163344796
(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 138018773
(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
CID 165433200
4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
CID 163353159
2-methyl-6-[5-(4-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-one
CID 171690713
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-1,3-benzothiazole
CID 174497985
2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136696054
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (CID 138018779) is 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is Cc1cccc2sc(N3CCC(c4cc(=O)[nH]c(=O)[nH]4)C3)nc12.
What is the InChIKey of 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MXIZCCZUYPVEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-9-3-2-4-12-14(9)19-16(23-12)20-6-5-10(8-20)11-7-13(21)18-15(22)17-11/h2-4,7,10H,5-6,8H2,1H3,(H2,17,18,21,22).
What are the key properties of 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 328.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 138018779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).