methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C9H12BrNO2S — CID 59226317

IUPACmethyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1CC(C)C
InChIInChI=1S/C9H12BrNO2S/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3
InChIKeySLNWSJATNGYCHD-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59226317) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID59226317
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1CC(C)C
InChIInChI=1S/C9H12BrNO2S/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3
InChIKeySLNWSJATNGYCHD-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-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

CID 84706444
CID 84706444
CID 129972428
CID 129972428
CID 86775516
CID 86775516
CID 13015587
CID 13015587
CID 142552826
CID 142552826
CID 148236742
CID 148236742
CID 156249472
CID 156249472
CID 167520494
CID 167520494
CID 173755512
CID 173755512
CID 10921525
CID 10921525
CID 14358469
CID 14358469
CID 10516565
CID 10516565

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 59226317) is methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1CC(C)C.
What is the InChIKey of methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SLNWSJATNGYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3.
What are the key properties of methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 278.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59226317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).