2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid

C16H12BrClN2O4S2 — CID 67211275

IUPAC2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)C1=C(c2cccc(Cl)c2)N(CCc2ncc(C(=O)O)s2)C(Br)S1
InChIInChI=1S/C16H12BrClN2O4S2/c17-16-20(5-4-11-19-7-10(25-11)14(21)22)12(13(26-16)15(23)24)8-2-1-3-9(18)6-8/h1-3,6-7,16H,4-5H2,(H,21,22)(H,23,24)
InChIKeyKARHXSVWYXCMLJ-UHFFFAOYSA-N
MW475.77 g/mol
LogP4.22
Rot. Bonds6

About 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid

2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid (PubChem CID 67211275) has the molecular formula C16H12BrClN2O4S2 and a molecular weight of 475.77 g/mol. Its IUPAC name is 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid
PubChem CID67211275
Molecular FormulaC16H12BrClN2O4S2
Molecular Weight475.77 g/mol
Exact Mass473.91
IUPAC Name2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)C1=C(c2cccc(Cl)c2)N(CCc2ncc(C(=O)O)s2)C(Br)S1
InChIInChI=1S/C16H12BrClN2O4S2/c17-16-20(5-4-11-19-7-10(25-11)14(21)22)12(13(26-16)15(23)24)8-2-1-3-9(18)6-8/h1-3,6-7,16H,4-5H2,(H,21,22)(H,23,24)
InChIKeyKARHXSVWYXCMLJ-UHFFFAOYSA-N
XLogP4.22
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.77
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid (CID 67211275) is 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid is O=C(O)C1=C(c2cccc(Cl)c2)N(CCc2ncc(C(=O)O)s2)C(Br)S1.
What is the InChIKey of 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid?
The InChIKey is KARHXSVWYXCMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O4S2/c17-16-20(5-4-11-19-7-10(25-11)14(21)22)12(13(26-16)15(23)24)8-2-1-3-9(18)6-8/h1-3,6-7,16H,4-5H2,(H,21,22)(H,23,24).
What are the key properties of 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid?
2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid has a molecular weight of 475.77 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2-(5-carboxy-1,3-thiazol-2-yl)ethyl]-4-(3-chlorophenyl)-2H-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67211275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).