[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone

C24H16FN3O4S — CID 137092837

IUPAC[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccccn4)c3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H16FN3O4S/c1-32-15-9-10-16-18(12-15)33-24(27-16)28-20(13-5-7-14(25)8-6-13)19(22(30)23(28)31)21(29)17-4-2-3-11-26-17/h2-12,30-31H,1H3
InChIKeyDIEUCIYMMRKXTP-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.94
Rot. Bonds5

About [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone

[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone (PubChem CID 137092837) has the molecular formula C24H16FN3O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone
PubChem CID137092837
Molecular FormulaC24H16FN3O4S
Molecular Weight461.47 g/mol
Exact Mass461.08
IUPAC Name[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccccn4)c3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H16FN3O4S/c1-32-15-9-10-16-18(12-15)33-24(27-16)28-20(13-5-7-14(25)8-6-13)19(22(30)23(28)31)21(29)17-4-2-3-11-26-17/h2-12,30-31H,1H3
InChIKeyDIEUCIYMMRKXTP-UHFFFAOYSA-N
XLogP4.94
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
CID 123970949
[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123799764
1-[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-(2-methoxyphenyl)ethanone
CID 123481332
[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone
CID 123652386
[4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123831223
[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123337786
[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone
CID 123176726
1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 91334366
[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123368679
[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
CID 123890534
[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123692641
[2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123271533

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone (CID 137092837) is [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone is COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccccn4)c3-c3ccc(F)cc3)sc2c1.
What is the InChIKey of [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone?
The InChIKey is DIEUCIYMMRKXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O4S/c1-32-15-9-10-16-18(12-15)33-24(27-16)28-20(13-5-7-14(25)8-6-13)19(22(30)23(28)31)21(29)17-4-2-3-11-26-17/h2-12,30-31H,1H3.
What are the key properties of [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone?
[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone has a molecular weight of 461.47 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 137092837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).