1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione

C22H21N3O3S — CID 67066317

IUPAC1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2nc3ccccc3s2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H21N3O3S/c1-22(2,3)15-12-13(25-10-9-18(26)24-21(25)27)11-14(19(15)28-4)20-23-16-7-5-6-8-17(16)29-20/h5-12H,1-4H3,(H,24,26,27)
InChIKeyQXXHOLDQTRATCQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.11
Rot. Bonds3

About 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione

1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione (PubChem CID 67066317) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
PubChem CID67066317
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2nc3ccccc3s2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H21N3O3S/c1-22(2,3)15-12-13(25-10-9-18(26)24-21(25)27)11-14(19(15)28-4)20-23-16-7-5-6-8-17(16)29-20/h5-12H,1-4H3,(H,24,26,27)
InChIKeyQXXHOLDQTRATCQ-UHFFFAOYSA-N
XLogP4.11
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-quinolin-6-ylphenyl)pyrimidine-2,4-dione
CID 141375280
2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide
CID 142765322
1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
CID 67066548
1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione
CID 143780817
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]methanesulfonamide
CID 25234361
1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
CID 67066440
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;hydrate
CID 67066554
methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
CID 67066448
[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid
CID 67361825
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione (CID 67066317) is 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione is COc1c(-c2nc3ccccc3s2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione?
The InChIKey is QXXHOLDQTRATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-22(2,3)15-12-13(25-10-9-18(26)24-21(25)27)11-14(19(15)28-4)20-23-16-7-5-6-8-17(16)29-20/h5-12H,1-4H3,(H,24,26,27).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione?
1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione has a molecular weight of 407.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).