5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione

C11H9ClN2OS2 — CID 3650227

IUPAC5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2OS2/c12-8-3-1-7(2-4-8)5-13-6-9-10(15)14-11(16)17-9/h1-4,6,15H,5H2,(H,14,16)/b13-6+
InChIKeyCXHZDSOQKBUXSG-AWNIVKPZSA-N
MW284.79 g/mol
LogP3.78
Rot. Bonds3

About 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione

5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 3650227) has the molecular formula C11H9ClN2OS2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID3650227
Molecular FormulaC11H9ClN2OS2
Molecular Weight284.79 g/mol
Exact Mass283.98
IUPAC Name5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2OS2/c12-8-3-1-7(2-4-8)5-13-6-9-10(15)14-11(16)17-9/h1-4,6,15H,5H2,(H,14,16)/b13-6+
InChIKeyCXHZDSOQKBUXSG-AWNIVKPZSA-N
XLogP3.78
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-{1-[(3-Chlorobenzyl)amino]ethylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 1200982
5-{1-[(4-Chlorobenzyl)amino]ethylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 1200983
5-{1-[(2-Chlorobenzyl)amino]ethylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 1200984
(5Z)-5-{[(2-chlorobenzyl)amino]methylidene}-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 1992614
5-(((2-Phenylethyl)amino)methylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 3253179
5-{[(2-Chlorobenzyl)amino]methylene}-2-thioxo-1,3-thiazolidin-4-one
CID 3306482
5-{1-[(2,4-Dichlorobenzyl)amino]ethylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 4150115
5-{[(3-Chlorobenzyl)amino]methylene}-2-thioxo-1,3-thiazolidin-4-one
CID 5200629
5-{1-[(3,4-Dichlorobenzyl)amino]ethylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 136187022
5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 171984295

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 3650227) is 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione is Oc1[nH]c(=S)sc1/C=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is CXHZDSOQKBUXSG-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H9ClN2OS2/c12-8-3-1-7(2-4-8)5-13-6-9-10(15)14-11(16)17-9/h1-4,6,15H,5H2,(H,14,16)/b13-6+.
What are the key properties of 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 284.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyliminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 3650227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).