2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid

C17H11BrN4O2S3 — CID 18709417

IUPAC2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H11BrN4O2S3/c18-10-3-5-12(6-4-10)22-15(13-2-1-7-25-13)20-21-16(22)27-17-19-11(9-26-17)8-14(23)24/h1-7,9H,8H2,(H,23,24)
InChIKeyFBMGILUWRCCTEL-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.99
Rot. Bonds6

About 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 18709417) has the molecular formula C17H11BrN4O2S3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID18709417
Molecular FormulaC17H11BrN4O2S3
Molecular Weight479.41 g/mol
Exact Mass477.92
IUPAC Name2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H11BrN4O2S3/c18-10-3-5-12(6-4-10)22-15(13-2-1-7-25-13)20-21-16(22)27-17-19-11(9-26-17)8-14(23)24/h1-7,9H,8H2,(H,23,24)
InChIKeyFBMGILUWRCCTEL-UHFFFAOYSA-N
XLogP4.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 18709417) is 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FBMGILUWRCCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S3/c18-10-3-5-12(6-4-10)22-15(13-2-1-7-25-13)20-21-16(22)27-17-19-11(9-26-17)8-14(23)24/h1-7,9H,8H2,(H,23,24).
What are the key properties of 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 479.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 18709417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).