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

C20H14BrN3O3S — CID 5185278

IUPAC5-bromo-3-[4-hydroxy-2-(3-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\c1cccc(O)c1
InChIInChI=1S/C20H14BrN3O3S/c1-2-8-24-19(27)17(28-20(24)22-12-4-3-5-13(25)10-12)16-14-9-11(21)6-7-15(14)23-18(16)26/h2-7,9-10,25,27H,1,8H2/b22-20-
InChIKeyRRNNCLNZRZQCBJ-XDOYNYLZSA-N
MW456.32 g/mol
LogP2.50
Rot. Bonds4

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

5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one (PubChem CID 5185278) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
PubChem CID5185278
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name5-bromo-3-[4-hydroxy-2-(3-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\c1cccc(O)c1
InChIInChI=1S/C20H14BrN3O3S/c1-2-8-24-19(27)17(28-20(24)22-12-4-3-5-13(25)10-12)16-14-9-11(21)6-7-15(14)23-18(16)26/h2-7,9-10,25,27H,1,8H2/b22-20-
InChIKeyRRNNCLNZRZQCBJ-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one (CID 5185278) is 5-bromo-3-[4-hydroxy-2-(3-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-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-2-(3-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\c1cccc(O)c1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is RRNNCLNZRZQCBJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c1-2-8-24-19(27)17(28-20(24)22-12-4-3-5-13(25)10-12)16-14-9-11(21)6-7-15(14)23-18(16)26/h2-7,9-10,25,27H,1,8H2/b22-20-.
What are the key properties of 5-bromo-3-[4-hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-2-(3-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-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 5185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).