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

C12H15BrN2O3S2 — CID 63782030

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O3S2/c1-7-15(10(6-19-7)11(16)17)12(18)14(2)4-9-3-8(13)5-20-9/h3,5,7,10H,4,6H2,1-2H3,(H,16,17)
InChIKeyUGWFJYSRTCGXKV-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.91
Rot. Bonds3

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

3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63782030) has the molecular formula C12H15BrN2O3S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63782030
Molecular FormulaC12H15BrN2O3S2
Molecular Weight379.30 g/mol
Exact Mass377.97
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O3S2/c1-7-15(10(6-19-7)11(16)17)12(18)14(2)4-9-3-8(13)5-20-9/h3,5,7,10H,4,6H2,1-2H3,(H,16,17)
InChIKeyUGWFJYSRTCGXKV-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

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

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

Launch Full Analysis

Related Compounds

3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781498
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylpiperidine-1-carboxamide
CID 79160058
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221598
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66238763
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119731612
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790659

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63782030) is 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UGWFJYSRTCGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S2/c1-7-15(10(6-19-7)11(16)17)12(18)14(2)4-9-3-8(13)5-20-9/h3,5,7,10H,4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(4-bromothiophen-2-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-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63782030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).