5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one

C20H14N4O4S2 — CID 140960577

IUPAC5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cn2)S(=O)N1
InChIInChI=1S/C20H14N4O4S2/c25-19-10-20(29(26)22-19)23-12-14(11-21-23)17-13-24(18-9-5-4-8-16(17)18)30(27,28)15-6-2-1-3-7-15/h1-13H,(H,22,25)
InChIKeyVFXSXSUEVHWPQD-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.33
Rot. Bonds4

About 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one

5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (PubChem CID 140960577) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
PubChem CID140960577
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cn2)S(=O)N1
InChIInChI=1S/C20H14N4O4S2/c25-19-10-20(29(26)22-19)23-12-14(11-21-23)17-13-24(18-9-5-4-8-16(17)18)30(27,28)15-6-2-1-3-7-15/h1-13H,(H,22,25)
InChIKeyVFXSXSUEVHWPQD-UHFFFAOYSA-N
XLogP2.33
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;bis(5-(4-iodopyrazol-1-yl)-1-oxo-1,2-thiazol-3-one);1-oxo-5-(4-phenylpyrazol-1-yl)-1,2-thiazol-3-one;1-oxo-5-[4-[4-[(3-piperidin-1-ylsulfonylphenyl)methoxy]phenyl]pyrazol-1-yl]-1,2-thiazol-3-one
CID 159923672
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960229
4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
CID 140960454
1-(benzenesulfonyl)indol-3-amine
CID 142808384
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794
dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 45103267
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
5-[1-(benzenesulfonyl)indol-3-yl]-2-benzyl-1,3-oxazole
CID 101460041
1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride
CID 118060388
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (CID 140960577) is 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is O=C1C=C(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cn2)S(=O)N1.
What is the InChIKey of 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is VFXSXSUEVHWPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c25-19-10-20(29(26)22-19)23-12-14(11-21-23)17-13-24(18-9-5-4-8-16(17)18)30(27,28)15-6-2-1-3-7-15/h1-13H,(H,22,25).
What are the key properties of 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 438.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 140960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).