5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one

C20H14BrN3O3S — CID 5117911

IUPAC5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N\c1ccc(O)cc1
InChIInChI=1S/C20H14BrN3O3S/c1-2-9-24-19(27)17(28-20(24)22-12-4-6-13(25)7-5-12)16-14-10-11(21)3-8-15(14)23-18(16)26/h2-8,10,25,27H,1,9H2/b22-20-
InChIKeyAMJJODXNQSGVMH-XDOYNYLZSA-N
MW456.32 g/mol
LogP2.50
Rot. Bonds4

About 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one (PubChem CID 5117911) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
PubChem CID5117911
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N\c1ccc(O)cc1
InChIInChI=1S/C20H14BrN3O3S/c1-2-9-24-19(27)17(28-20(24)22-12-4-6-13(25)7-5-12)16-14-10-11(21)3-8-15(14)23-18(16)26/h2-8,10,25,27H,1,9H2/b22-20-
InChIKeyAMJJODXNQSGVMH-XDOYNYLZSA-N
XLogP2.50
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 135711511
3-[(2Z)-4-hydroxy-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-5-yl]indol-2-one
CID 137175197
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
N-[[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide
CID 5207978
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
N-[(E)-[4-hydroxy-5-(2-oxoindol-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide
CID 135770092
3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one
CID 155812755
3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
CID 135711610
N-[4-hydroxy-5-(2-oxoindol-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-nitrobenzenesulfonamide
CID 2257612
5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1352829
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-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one
CID 135711499

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one (CID 5117911) is 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one is C=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)s/c1=N\c1ccc(O)cc1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is AMJJODXNQSGVMH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c1-2-9-24-19(27)17(28-20(24)22-12-4-6-13(25)7-5-12)16-14-10-11(21)3-8-15(14)23-18(16)26/h2-8,10,25,27H,1,9H2/b22-20-.
What are the key properties of 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 456.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 5117911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).