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

C25H16BrN3O3S2 — CID 135718859

IUPACN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)C(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H16BrN3O3S2/c26-16-11-12-18-17(13-16)20(22(30)27-18)21-24(32)29(25(33)34-21)28-23(31)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,32H,(H,28,31)
InChIKeyWODNQVXYXSIMLP-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.01
Rot. Bonds5

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

N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide (PubChem CID 135718859) has the molecular formula C25H16BrN3O3S2 and a molecular weight of 550.46 g/mol. Its IUPAC name is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide
PubChem CID135718859
Molecular FormulaC25H16BrN3O3S2
Molecular Weight550.46 g/mol
Exact Mass548.98
IUPAC NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)C(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H16BrN3O3S2/c26-16-11-12-18-17(13-16)20(22(30)27-18)21-24(32)29(25(33)34-21)28-23(31)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,32H,(H,28,31)
InChIKeyWODNQVXYXSIMLP-UHFFFAOYSA-N
XLogP4.01
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.01
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 N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide (CID 135718859) is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)C(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide?
The InChIKey is WODNQVXYXSIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O3S2/c26-16-11-12-18-17(13-16)20(22(30)27-18)21-24(32)29(25(33)34-21)28-23(31)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,32H,(H,28,31).
What are the key properties of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide?
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2,2-diphenylacetamide has a molecular weight of 550.46 g/mol, XLogP of 4.01, 5 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]-2,2-diphenylacetamide is sourced from PubChem (CID 135718859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).