methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate

C13H12BrN3O3S — CID 67678767

IUPACmethyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(=CO)N(C)c1nc(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C13H12BrN3O3S/c1-17(10(7-18)12(19)20-2)13-15-11(16-21-13)8-3-5-9(14)6-4-8/h3-7,18H,1-2H3
InChIKeyUHSBOHXDWRIMPY-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate

methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate (PubChem CID 67678767) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate
PubChem CID67678767
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Namemethyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(=CO)N(C)c1nc(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C13H12BrN3O3S/c1-17(10(7-18)12(19)20-2)13-15-11(16-21-13)8-3-5-9(14)6-4-8/h3-7,18H,1-2H3
InChIKeyUHSBOHXDWRIMPY-UHFFFAOYSA-N
XLogP2.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate (CID 67678767) is methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate is COC(=O)C(=CO)N(C)c1nc(-c2ccc(Br)cc2)ns1.
What is the InChIKey of methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate?
The InChIKey is UHSBOHXDWRIMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-17(10(7-18)12(19)20-2)13-15-11(16-21-13)8-3-5-9(14)6-4-8/h3-7,18H,1-2H3.
What are the key properties of methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate?
methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate has a molecular weight of 370.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 67678767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).