2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone

C19H19FN4O2S2 — CID 124727939

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)CSc3nc4ccccc4s3)C2)c1F
InChIInChI=1S/C19H19FN4O2S2/c1-2-13-17(20)18(22-11-21-13)26-12-7-8-24(9-12)16(25)10-27-19-23-14-5-3-4-6-15(14)28-19/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyVZLVKHJBQOEKGM-LBPRGKRZSA-N
MW418.52 g/mol
LogP3.56
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 124727939) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID124727939
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)CSc3nc4ccccc4s3)C2)c1F
InChIInChI=1S/C19H19FN4O2S2/c1-2-13-17(20)18(22-11-21-13)26-12-7-8-24(9-12)16(25)10-27-19-23-14-5-3-4-6-15(14)28-19/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyVZLVKHJBQOEKGM-LBPRGKRZSA-N
XLogP3.56
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone (CID 124727939) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone is CCc1ncnc(O[C@H]2CCN(C(=O)CSc3nc4ccccc4s3)C2)c1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is VZLVKHJBQOEKGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-2-13-17(20)18(22-11-21-13)26-12-7-8-24(9-12)16(25)10-27-19-23-14-5-3-4-6-15(14)28-19/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124727939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).