3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C10H6BrClN2O2S2 — CID 163320521

IUPAC3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C10H6BrClN2O2S2/c11-6-1-5(9(16)7(12)2-6)3-13-14-8(15)4-18-10(14)17/h1-3,16H,4H2/b13-3+
InChIKeyYDVRERCIEWCZDG-QLKAYGNNSA-N
MW365.66 g/mol
LogP3.00
Rot. Bonds2

About 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 163320521) has the molecular formula C10H6BrClN2O2S2 and a molecular weight of 365.66 g/mol. Its IUPAC name is 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID163320521
Molecular FormulaC10H6BrClN2O2S2
Molecular Weight365.66 g/mol
Exact Mass363.87
IUPAC Name3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C10H6BrClN2O2S2/c11-6-1-5(9(16)7(12)2-6)3-13-14-8(15)4-18-10(14)17/h1-3,16H,4H2/b13-3+
InChIKeyYDVRERCIEWCZDG-QLKAYGNNSA-N
XLogP3.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-2-thioxo-thiazolidin-4-one
CID 135478833
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135478832
3-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275264
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135478830
3-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275265
3-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275261
3-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136663492
3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136749400
3-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136749401
3-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137149951

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 163320521) is 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YDVRERCIEWCZDG-QLKAYGNNSA-N. The full InChI is InChI=1S/C10H6BrClN2O2S2/c11-6-1-5(9(16)7(12)2-6)3-13-14-8(15)4-18-10(14)17/h1-3,16H,4H2/b13-3+.
What are the key properties of 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 365.66 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 163320521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).