5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one

C22H15BrN4O2S2 — CID 135711569

IUPAC5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one
SMILESCCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N/c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H15BrN4O2S2/c1-2-27-20(29)18(17-14-10-13(23)8-9-15(14)24-19(17)28)31-22(27)26-21-25-16(11-30-21)12-6-4-3-5-7-12/h3-11,29H,2H2,1H3/b26-22+
InChIKeyORKJRTJLYUTJHW-XTCLZLMSSA-N
MW511.43 g/mol
LogP3.75
Rot. Bonds4

About 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135711569) has the molecular formula C22H15BrN4O2S2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one
PubChem CID135711569
Molecular FormulaC22H15BrN4O2S2
Molecular Weight511.43 g/mol
Exact Mass509.98
IUPAC Name5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one
SMILESCCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N/c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H15BrN4O2S2/c1-2-27-20(29)18(17-14-10-13(23)8-9-15(14)24-19(17)28)31-22(27)26-21-25-16(11-30-21)12-6-4-3-5-7-12/h3-11,29H,2H2,1H3/b26-22+
InChIKeyORKJRTJLYUTJHW-XTCLZLMSSA-N
XLogP3.75
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-3-[(2E)-4-hydroxy-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one
CID 135711578
5-bromo-3-[2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 135711511
3-[(2E)-3-ethyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one
CID 135711470
3-[(2E)-3-ethyl-4-hydroxy-2-pyridin-2-ylimino-1,3-thiazol-5-yl]indol-2-one
CID 135711434
3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
CID 135711610
5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one
CID 135711483
5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-(2-methylphenyl)-1,3-thiazol-2-one
CID 1382767
5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135778616
5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1352829
5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazol-2-one
CID 135575305
2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
CID 137068011
2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 3476992

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one (CID 135711569) is 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one is CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N/c1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is ORKJRTJLYUTJHW-XTCLZLMSSA-N. The full InChI is InChI=1S/C22H15BrN4O2S2/c1-2-27-20(29)18(17-14-10-13(23)8-9-15(14)24-19(17)28)31-22(27)26-21-25-16(11-30-21)12-6-4-3-5-7-12/h3-11,29H,2H2,1H3/b26-22+.
What are the key properties of 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 511.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2E)-3-ethyl-4-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).