3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H15BrN2O3S2 — CID 63781498

IUPAC3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H15BrN2O3S2/c1-7-15(9(6-19-7)11(16)17)12(18)14(2)4-8-3-10(13)20-5-8/h3,5,7,9H,4,6H2,1-2H3,(H,16,17)
InChIKeyUNGUSHZPXZDHBI-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.91
Rot. Bonds3

About 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781498) has the molecular formula C12H15BrN2O3S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781498
Molecular FormulaC12H15BrN2O3S2
Molecular Weight379.30 g/mol
Exact Mass377.97
IUPAC Name3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H15BrN2O3S2/c1-7-15(9(6-19-7)11(16)17)12(18)14(2)4-8-3-10(13)20-5-8/h3,5,7,9H,4,6H2,1-2H3,(H,16,17)
InChIKeyUNGUSHZPXZDHBI-UHFFFAOYSA-N
XLogP2.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63781498) is 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N(C)Cc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UNGUSHZPXZDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S2/c1-7-15(9(6-19-7)11(16)17)12(18)14(2)4-8-3-10(13)20-5-8/h3,5,7,9H,4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 379.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).