3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H19BrN2O3S — CID 63793099

IUPAC3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cn1CC
InChIInChI=1S/C14H19BrN2O3S/c1-3-5-12-17(11(8-21-12)14(19)20)13(18)10-6-9(15)7-16(10)4-2/h6-7,11-12H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyZDIDIZYFIMOCEN-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.04
Rot. Bonds5

About 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63793099) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63793099
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cn1CC
InChIInChI=1S/C14H19BrN2O3S/c1-3-5-12-17(11(8-21-12)14(19)20)13(18)10-6-9(15)7-16(10)4-2/h6-7,11-12H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyZDIDIZYFIMOCEN-UHFFFAOYSA-N
XLogP3.04
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63782099
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107986700
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
3-(5-methylpyrazine-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792058
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792222
3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791131
3-(3-methylfuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55237071
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63793099) is 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cn1CC.
What is the InChIKey of 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZDIDIZYFIMOCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-3-5-12-17(11(8-21-12)14(19)20)13(18)10-6-9(15)7-16(10)4-2/h6-7,11-12H,3-5,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63793099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).