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

C22H12BrClN4O2S — CID 135711499

IUPAC5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1s/c(=N\c2cccnc2Cl)n(-c2ccccc2)c1O
InChIInChI=1S/C22H12BrClN4O2S/c23-12-8-9-15-14(11-12)17(20(29)26-15)18-21(30)28(13-5-2-1-3-6-13)22(31-18)27-16-7-4-10-25-19(16)24/h1-11,30H/b27-22-
InChIKeyWGJBHDXFKUIQAS-QYQHSDTDSA-N
MW511.79 g/mol
LogP3.65
Rot. Bonds3

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

5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135711499) has the molecular formula C22H12BrClN4O2S and a molecular weight of 511.79 g/mol. Its IUPAC name is 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one
PubChem CID135711499
Molecular FormulaC22H12BrClN4O2S
Molecular Weight511.79 g/mol
Exact Mass509.96
IUPAC Name5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1s/c(=N\c2cccnc2Cl)n(-c2ccccc2)c1O
InChIInChI=1S/C22H12BrClN4O2S/c23-12-8-9-15-14(11-12)17(20(29)26-15)18-21(30)28(13-5-2-1-3-6-13)22(31-18)27-16-7-4-10-25-19(16)24/h1-11,30H/b27-22-
InChIKeyWGJBHDXFKUIQAS-QYQHSDTDSA-N
XLogP3.65
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one (CID 135711499) is 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2ccc(Br)cc2=C1c1s/c(=N\c2cccnc2Cl)n(-c2ccccc2)c1O.
What is the InChIKey of 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is WGJBHDXFKUIQAS-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H12BrClN4O2S/c23-12-8-9-15-14(11-12)17(20(29)26-15)18-21(30)28(13-5-2-1-3-6-13)22(31-18)27-16-7-4-10-25-19(16)24/h1-11,30H/b27-22-.
What are the key properties of 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 511.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135711499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).