2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole

C22H21N3O4S2 — CID 11113220

IUPAC2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole
SMILESCOc1ncc(/C=C/C2Sc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C22H21N3O4S2/c1-15-8-11-17(12-9-15)31(26,27)25-18-6-4-5-7-19(18)30-20(25)13-10-16-14-23-22(29-3)24-21(16)28-2/h4-14,20H,1-3H3/b13-10+
InChIKeyRYJUKOSWPPSCTF-JLHYYAGUSA-N
MW455.56 g/mol
LogP4.14
Rot. Bonds6

About 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole

2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole (PubChem CID 11113220) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole
PubChem CID11113220
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole
SMILESCOc1ncc(/C=C/C2Sc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C22H21N3O4S2/c1-15-8-11-17(12-9-15)31(26,27)25-18-6-4-5-7-19(18)30-20(25)13-10-16-14-23-22(29-3)24-21(16)28-2/h4-14,20H,1-3H3/b13-10+
InChIKeyRYJUKOSWPPSCTF-JLHYYAGUSA-N
XLogP4.14
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 101107697
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
CID 170800036
4-cyclopropyl-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-3-carbaldehyde
CID 174175576
4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 99649052
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3856480
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole (CID 11113220) is 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole is COc1ncc(/C=C/C2Sc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)c(OC)n1.
What is the InChIKey of 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole?
The InChIKey is RYJUKOSWPPSCTF-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-15-8-11-17(12-9-15)31(26,27)25-18-6-4-5-7-19(18)30-20(25)13-10-16-14-23-22(29-3)24-21(16)28-2/h4-14,20H,1-3H3/b13-10+.
What are the key properties of 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole?
2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole has a molecular weight of 455.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-dimethoxypyrimidin-5-yl)ethenyl]-3-(4-methylphenyl)sulfonyl-2H-1,3-benzothiazole is sourced from PubChem (CID 11113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).