[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone

C23H13ClFN3O3S — CID 123392606

IUPAC[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1c(O)c(O)n(-c2nc3c(Cl)cccc3s2)c1-c1ccccc1F
InChIInChI=1S/C23H13ClFN3O3S/c24-14-7-3-9-16-18(14)27-23(32-16)28-19(13-6-1-2-8-15(13)25)17(21(30)22(28)31)20(29)12-5-4-10-26-11-12/h1-11,30-31H
InChIKeyJJCQVJRZDGRRGZ-UHFFFAOYSA-N
MW465.89 g/mol
LogP5.58
Rot. Bonds4

About [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone

[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone (PubChem CID 123392606) has the molecular formula C23H13ClFN3O3S and a molecular weight of 465.89 g/mol. Its IUPAC name is [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone
PubChem CID123392606
Molecular FormulaC23H13ClFN3O3S
Molecular Weight465.89 g/mol
Exact Mass465.04
IUPAC Name[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1c(O)c(O)n(-c2nc3c(Cl)cccc3s2)c1-c1ccccc1F
InChIInChI=1S/C23H13ClFN3O3S/c24-14-7-3-9-16-18(14)27-23(32-16)28-19(13-6-1-2-8-15(13)25)17(21(30)22(28)31)20(29)12-5-4-10-26-11-12/h1-11,30-31H
InChIKeyJJCQVJRZDGRRGZ-UHFFFAOYSA-N
XLogP5.58
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.89
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone (CID 123392606) is [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1c(O)c(O)n(-c2nc3c(Cl)cccc3s2)c1-c1ccccc1F.
What is the InChIKey of [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone?
The InChIKey is JJCQVJRZDGRRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFN3O3S/c24-14-7-3-9-16-18(14)27-23(32-16)28-19(13-6-1-2-8-15(13)25)17(21(30)22(28)31)20(29)12-5-4-10-26-11-12/h1-11,30-31H.
What are the key properties of [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone?
[1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone has a molecular weight of 465.89 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 123392606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).