5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

C12H11BrN2OS2 — CID 135455201

IUPAC5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S
InChIInChI=1S/C12H11BrN2OS2/c1-2-15-11(16)10(18-12(15)17)7-14-9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3/b14-7+
InChIKeyMMOFUUCGHZRCPR-VGOFMYFVSA-N
MW343.27 g/mol
LogP4.52
Rot. Bonds3

About 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135455201) has the molecular formula C12H11BrN2OS2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135455201
Molecular FormulaC12H11BrN2OS2
Molecular Weight343.27 g/mol
Exact Mass341.95
IUPAC Name5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S
InChIInChI=1S/C12H11BrN2OS2/c1-2-15-11(16)10(18-12(15)17)7-14-9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3/b14-7+
InChIKeyMMOFUUCGHZRCPR-VGOFMYFVSA-N
XLogP4.52
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (CID 135455201) is 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is CCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S.
What is the InChIKey of 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is MMOFUUCGHZRCPR-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11BrN2OS2/c1-2-15-11(16)10(18-12(15)17)7-14-9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3/b14-7+.
What are the key properties of 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 343.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).