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

C18H10BrN3O3S2 — CID 1388593

IUPACN-[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)c2ccccc2)c1O
InChIInChI=1S/C18H10BrN3O3S2/c19-10-6-7-12-11(8-10)13(16(24)20-12)14-17(25)22(18(26)27-14)21-15(23)9-4-2-1-3-5-9/h1-8,25H,(H,21,23)
InChIKeyIRBJHEMGQCIDFE-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.49
Rot. Bonds3

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

N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (PubChem CID 1388593) has the molecular formula C18H10BrN3O3S2 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
PubChem CID1388593
Molecular FormulaC18H10BrN3O3S2
Molecular Weight460.33 g/mol
Exact Mass458.93
IUPAC NameN-[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)c2ccccc2)c1O
InChIInChI=1S/C18H10BrN3O3S2/c19-10-6-7-12-11(8-10)13(16(24)20-12)14-17(25)22(18(26)27-14)21-15(23)9-4-2-1-3-5-9/h1-8,25H,(H,21,23)
InChIKeyIRBJHEMGQCIDFE-UHFFFAOYSA-N
XLogP2.49
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (CID 1388593) is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.
What is the SMILES notation for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The canonical SMILES for 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)c2ccccc2)c1O.
What is the InChIKey of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The InChIKey is IRBJHEMGQCIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN3O3S2/c19-10-6-7-12-11(8-10)13(16(24)20-12)14-17(25)22(18(26)27-14)21-15(23)9-4-2-1-3-5-9/h1-8,25H,(H,21,23).
What are the key properties of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide has a molecular weight of 460.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is sourced from PubChem (CID 1388593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).