4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C25H18N4O2S2 — CID 155806653

IUPAC4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1
InChIInChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27)
InChIKeyIVQIHBAIEYGDFS-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.85
Rot. Bonds4

About 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155806653) has the molecular formula C25H18N4O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155806653
Molecular FormulaC25H18N4O2S2
Molecular Weight470.58 g/mol
Exact Mass470.09
IUPAC Name4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1
InChIInChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27)
InChIKeyIVQIHBAIEYGDFS-UHFFFAOYSA-N
XLogP5.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one
CID 156716733
4-N-cyclobutyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 90189463
6,6-dimethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-7,8-dihydroquinolin-5-one
CID 53375547
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
CID 161459824
1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol
CID 170541363
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
N-[4-[1-(benzenesulfonyl)indol-3-yl]-1,3-thiazol-2-yl]-N-benzylacetamide
CID 71694887
4-[1-(4-bromophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737109
[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 172890242

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155806653) is 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is IVQIHBAIEYGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27).
What are the key properties of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 470.58 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155806653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).