2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C12H9BrN2O3S2 — CID 135779058

IUPAC2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S
InChIInChI=1S/C12H9BrN2O3S2/c13-7-1-3-8(4-2-7)14-5-9-11(18)15(6-10(16)17)12(19)20-9/h1-5,18H,6H2,(H,16,17)/b14-5+
InChIKeyJFTGCGKZZVSXPS-LHHJGKSTSA-N
MW373.25 g/mol
LogP3.58
Rot. Bonds4

About 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135779058) has the molecular formula C12H9BrN2O3S2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135779058
Molecular FormulaC12H9BrN2O3S2
Molecular Weight373.25 g/mol
Exact Mass371.92
IUPAC Name2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S
InChIInChI=1S/C12H9BrN2O3S2/c13-7-1-3-8(4-2-7)14-5-9-11(18)15(6-10(16)17)12(19)20-9/h1-5,18H,6H2,(H,16,17)/b14-5+
InChIKeyJFTGCGKZZVSXPS-LHHJGKSTSA-N
XLogP3.58
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135779058) is 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=S.
What is the InChIKey of 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is JFTGCGKZZVSXPS-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H9BrN2O3S2/c13-7-1-3-8(4-2-7)14-5-9-11(18)15(6-10(16)17)12(19)20-9/h1-5,18H,6H2,(H,16,17)/b14-5+.
What are the key properties of 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 373.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 135779058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).