2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

C17H14BrNO3S — CID 44785158

IUPAC2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3S/c18-12-7-5-11(6-8-12)16-19(9-10-23-16)15(20)13-3-1-2-4-14(13)17(21)22/h1-8,16H,9-10H2,(H,21,22)
InChIKeyINVVVQOIVCDOGK-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.04
Rot. Bonds3

About 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (PubChem CID 44785158) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
PubChem CID44785158
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3S/c18-12-7-5-11(6-8-12)16-19(9-10-23-16)15(20)13-3-1-2-4-14(13)17(21)22/h1-8,16H,9-10H2,(H,21,22)
InChIKeyINVVVQOIVCDOGK-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (CID 44785158) is 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCSC1c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The InChIKey is INVVVQOIVCDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c18-12-7-5-11(6-8-12)16-19(9-10-23-16)15(20)13-3-1-2-4-14(13)17(21)22/h1-8,16H,9-10H2,(H,21,22).
What are the key properties of 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid has a molecular weight of 392.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is sourced from PubChem (CID 44785158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).