[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone

C24H16N2O3S — CID 123176726

IUPAC[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)c(O)n(-c2nc3ccccc3s2)c1-c1ccccc1
InChIInChI=1S/C24H16N2O3S/c27-21(16-11-5-2-6-12-16)19-20(15-9-3-1-4-10-15)26(23(29)22(19)28)24-25-17-13-7-8-14-18(17)30-24/h1-14,28-29H
InChIKeyQWPBLLNEUMFOSL-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.40
Rot. Bonds4

About [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone

[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone (PubChem CID 123176726) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone
PubChem CID123176726
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)c(O)n(-c2nc3ccccc3s2)c1-c1ccccc1
InChIInChI=1S/C24H16N2O3S/c27-21(16-11-5-2-6-12-16)19-20(15-9-3-1-4-10-15)26(23(29)22(19)28)24-25-17-13-7-8-14-18(17)30-24/h1-14,28-29H
InChIKeyQWPBLLNEUMFOSL-UHFFFAOYSA-N
XLogP5.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone
CID 123652386
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
CID 123970949
[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
CID 123890534
[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123361910
[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone
CID 137092837
[2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123271533
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123334757
1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone
CID 123846415
[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123692641
[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123368679
[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123861304
4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
CID 123684214

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone (CID 123176726) is [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(O)c(O)n(-c2nc3ccccc3s2)c1-c1ccccc1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone?
The InChIKey is QWPBLLNEUMFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c27-21(16-11-5-2-6-12-16)19-20(15-9-3-1-4-10-15)26(23(29)22(19)28)24-25-17-13-7-8-14-18(17)30-24/h1-14,28-29H.
What are the key properties of [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone?
[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone has a molecular weight of 412.47 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 123176726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).