1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone

C26H18ClFN2O4S — CID 123481332

IUPAC1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)c1c(O)c(O)n(-c2nc3ccc(Cl)cc3s2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H18ClFN2O4S/c1-34-20-5-3-2-4-15(20)12-19(31)22-23(14-6-9-17(28)10-7-14)30(25(33)24(22)32)26-29-18-11-8-16(27)13-21(18)35-26/h2-11,13,32-33H,12H2,1H3
InChIKeyAQXDOGWXOXEMLA-UHFFFAOYSA-N
MW508.96 g/mol
LogP6.39
Rot. Bonds6

About 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone

1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 123481332) has the molecular formula C26H18ClFN2O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID123481332
Molecular FormulaC26H18ClFN2O4S
Molecular Weight508.96 g/mol
Exact Mass508.07
IUPAC Name1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)c1c(O)c(O)n(-c2nc3ccc(Cl)cc3s2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H18ClFN2O4S/c1-34-20-5-3-2-4-15(20)12-19(31)22-23(14-6-9-17(28)10-7-14)30(25(33)24(22)32)26-29-18-11-8-16(27)13-21(18)35-26/h2-11,13,32-33H,12H2,1H3
InChIKeyAQXDOGWXOXEMLA-UHFFFAOYSA-N
XLogP6.39
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone (CID 123481332) is 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)c1c(O)c(O)n(-c2nc3ccc(Cl)cc3s2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is AQXDOGWXOXEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN2O4S/c1-34-20-5-3-2-4-15(20)12-19(31)22-23(14-6-9-17(28)10-7-14)30(25(33)24(22)32)26-29-18-11-8-16(27)13-21(18)35-26/h2-11,13,32-33H,12H2,1H3.
What are the key properties of 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone?
1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 508.96 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 123481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).