ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate

C10H11BrN2O2S — CID 175914939

IUPACethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(CCBr)sc2[nH]1
InChIInChI=1S/C10H11BrN2O2S/c1-2-15-10(14)7-5-6-9(13-7)16-8(12-6)3-4-11/h5,13H,2-4H2,1H3
InChIKeyWRHGQKFWKFGWBI-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate

ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate (PubChem CID 175914939) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
PubChem CID175914939
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Nameethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(CCBr)sc2[nH]1
InChIInChI=1S/C10H11BrN2O2S/c1-2-15-10(14)7-5-6-9(13-7)16-8(12-6)3-4-11/h5,13H,2-4H2,1H3
InChIKeyWRHGQKFWKFGWBI-UHFFFAOYSA-N
XLogP2.74
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate 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

ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 174600643
ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 13275563
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 123135469
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde
CID 160915892
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 125472108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate (CID 175914939) is ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate is CCOC(=O)c1cc2nc(CCBr)sc2[nH]1.
What is the InChIKey of ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The InChIKey is WRHGQKFWKFGWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-2-15-10(14)7-5-6-9(13-7)16-8(12-6)3-4-11/h5,13H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate has a molecular weight of 303.18 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 175914939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).