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

C10H6Cl2N2O2S2 — CID 135478830

IUPAC3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H6Cl2N2O2S2/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+
InChIKeyOQQGCUKLWVHEBC-QLKAYGNNSA-N
MW321.21 g/mol
LogP2.89
Rot. Bonds2

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

3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135478830) has the molecular formula C10H6Cl2N2O2S2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135478830
Molecular FormulaC10H6Cl2N2O2S2
Molecular Weight321.21 g/mol
Exact Mass319.92
IUPAC Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H6Cl2N2O2S2/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+
InChIKeyOQQGCUKLWVHEBC-QLKAYGNNSA-N
XLogP2.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135478830) is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OQQGCUKLWVHEBC-QLKAYGNNSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2S2/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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).