ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate

C12H14Br2N2O3S — CID 4098348

IUPACethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2(C)CC2(Br)Br)n1
InChIInChI=1S/C12H14Br2N2O3S/c1-3-19-8(17)4-7-5-20-10(15-7)16-9(18)11(2)6-12(11,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,18)
InChIKeyJRVAFYWVSBUKBD-UHFFFAOYSA-N
MW426.13 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 4098348) has the molecular formula C12H14Br2N2O3S and a molecular weight of 426.13 g/mol. Its IUPAC name is ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID4098348
Molecular FormulaC12H14Br2N2O3S
Molecular Weight426.13 g/mol
Exact Mass423.91
IUPAC Nameethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2(C)CC2(Br)Br)n1
InChIInChI=1S/C12H14Br2N2O3S/c1-3-19-8(17)4-7-5-20-10(15-7)16-9(18)11(2)6-12(11,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,18)
InChIKeyJRVAFYWVSBUKBD-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate 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-[(1-methylcyclopentanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 78909599
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
ethyl 2-[2-(piperidine-4-carbonylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262721
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 4098348) is ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2(C)CC2(Br)Br)n1.
What is the InChIKey of ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is JRVAFYWVSBUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3S/c1-3-19-8(17)4-7-5-20-10(15-7)16-9(18)11(2)6-12(11,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 426.13 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4098348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).