6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole

C25H26N4O3S2 — CID 71275500

IUPAC6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole
SMILESCCCc1cnc(N2CC[C@@H](Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)C2)nc1
InChIInChI=1S/C25H26N4O3S2/c1-3-4-17-14-26-24(27-15-17)29-12-11-20(16-29)32-25-28-22-10-7-19(13-23(22)33-25)18-5-8-21(9-6-18)34(2,30)31/h5-10,13-15,20H,3-4,11-12,16H2,1-2H3/t20-/m1/s1
InChIKeyKJZYYSGTZPGMTK-HXUWFJFHSA-N
MW494.64 g/mol
LogP4.77
Rot. Bonds7

About 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole

6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole (PubChem CID 71275500) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole
PubChem CID71275500
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole
SMILESCCCc1cnc(N2CC[C@@H](Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)C2)nc1
InChIInChI=1S/C25H26N4O3S2/c1-3-4-17-14-26-24(27-15-17)29-12-11-20(16-29)32-25-28-22-10-7-19(13-23(22)33-25)18-5-8-21(9-6-18)34(2,30)31/h5-10,13-15,20H,3-4,11-12,16H2,1-2H3/t20-/m1/s1
InChIKeyKJZYYSGTZPGMTK-HXUWFJFHSA-N
XLogP4.77
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole (CID 71275500) is 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole is CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)C2)nc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole?
The InChIKey is KJZYYSGTZPGMTK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-3-4-17-14-26-24(27-15-17)29-12-11-20(16-29)32-25-28-22-10-7-19(13-23(22)33-25)18-5-8-21(9-6-18)34(2,30)31/h5-10,13-15,20H,3-4,11-12,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole?
6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole has a molecular weight of 494.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 71275500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).