4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide

C18H9Br2N3O3S2 — CID 1206085

IUPAC4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C18H9Br2N3O3S2/c19-9-3-1-8(2-4-9)15(24)22-23-17(26)14(28-18(23)27)13-11-7-10(20)5-6-12(11)21-16(13)25/h1-7,26H,(H,22,24)
InChIKeyAGQSQUBDMKWHNV-UHFFFAOYSA-N
MW539.23 g/mol
LogP3.25
Rot. Bonds3

About 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide

4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (PubChem CID 1206085) has the molecular formula C18H9Br2N3O3S2 and a molecular weight of 539.23 g/mol. Its IUPAC name is 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
PubChem CID1206085
Molecular FormulaC18H9Br2N3O3S2
Molecular Weight539.23 g/mol
Exact Mass536.85
IUPAC Name4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C18H9Br2N3O3S2/c19-9-3-1-8(2-4-9)15(24)22-23-17(26)14(28-18(23)27)13-11-7-10(20)5-6-12(11)21-16(13)25/h1-7,26H,(H,22,24)
InChIKeyAGQSQUBDMKWHNV-UHFFFAOYSA-N
XLogP3.25
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (CID 1206085) is 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccc(Br)cc2)c1O.
What is the InChIKey of 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The InChIKey is AGQSQUBDMKWHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br2N3O3S2/c19-9-3-1-8(2-4-9)15(24)22-23-17(26)14(28-18(23)27)13-11-7-10(20)5-6-12(11)21-16(13)25/h1-7,26H,(H,22,24).
What are the key properties of 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide has a molecular weight of 539.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is sourced from PubChem (CID 1206085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).