3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid

C14H9BrN2O2S2 — CID 87720927

IUPAC3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(Br)s3)[nH]c2=S)c1
InChIInChI=1S/C14H9BrN2O2S2/c15-12-5-4-11(21-12)10-7-17(14(20)16-10)9-3-1-2-8(6-9)13(18)19/h1-7H,(H,16,20)(H,18,19)
InChIKeyKUNHCJBKMHMDQJ-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.72
Rot. Bonds3

About 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid

3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid (PubChem CID 87720927) has the molecular formula C14H9BrN2O2S2 and a molecular weight of 381.28 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
PubChem CID87720927
Molecular FormulaC14H9BrN2O2S2
Molecular Weight381.28 g/mol
Exact Mass379.93
IUPAC Name3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(Br)s3)[nH]c2=S)c1
InChIInChI=1S/C14H9BrN2O2S2/c15-12-5-4-11(21-12)10-7-17(14(20)16-10)9-3-1-2-8(6-9)13(18)19/h1-7H,(H,16,20)(H,18,19)
InChIKeyKUNHCJBKMHMDQJ-UHFFFAOYSA-N
XLogP4.72
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid (CID 87720927) is 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3ccc(Br)s3)[nH]c2=S)c1.
What is the InChIKey of 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The InChIKey is KUNHCJBKMHMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2S2/c15-12-5-4-11(21-12)10-7-17(14(20)16-10)9-3-1-2-8(6-9)13(18)19/h1-7H,(H,16,20)(H,18,19).
What are the key properties of 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid has a molecular weight of 381.28 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid is sourced from PubChem (CID 87720927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).