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

C18H9BrClN3O3S2 — CID 1254909

IUPACN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccccc2Cl)c1O
InChIInChI=1S/C18H9BrClN3O3S2/c19-8-5-6-12-10(7-8)13(16(25)21-12)14-17(26)23(18(27)28-14)22-15(24)9-3-1-2-4-11(9)20/h1-7,26H,(H,22,24)
InChIKeyLWFYKKOAIZUYEO-UHFFFAOYSA-N
MW494.78 g/mol
LogP3.14
Rot. Bonds3

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

N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide (PubChem CID 1254909) has the molecular formula C18H9BrClN3O3S2 and a molecular weight of 494.78 g/mol. Its IUPAC name is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide
PubChem CID1254909
Molecular FormulaC18H9BrClN3O3S2
Molecular Weight494.78 g/mol
Exact Mass492.90
IUPAC NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccccc2Cl)c1O
InChIInChI=1S/C18H9BrClN3O3S2/c19-8-5-6-12-10(7-8)13(16(25)21-12)14-17(26)23(18(27)28-14)22-15(24)9-3-1-2-4-11(9)20/h1-7,26H,(H,22,24)
InChIKeyLWFYKKOAIZUYEO-UHFFFAOYSA-N
XLogP3.14
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.78
LogP ≤ 53.14
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-chlorobenzamide?
The IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide (CID 1254909) is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide?
The canonical SMILES for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NC(=O)c2ccccc2Cl)c1O.
What is the InChIKey of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide?
The InChIKey is LWFYKKOAIZUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClN3O3S2/c19-8-5-6-12-10(7-8)13(16(25)21-12)14-17(26)23(18(27)28-14)22-15(24)9-3-1-2-4-11(9)20/h1-7,26H,(H,22,24).
What are the key properties of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide?
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide has a molecular weight of 494.78 g/mol, XLogP of 3.14, 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]-2-chlorobenzamide is sourced from PubChem (CID 1254909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).