[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H17BrN2O3S — CID 23959263

IUPAC[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H17BrN2O3S/c20-14-3-1-2-13(8-14)16-10-26-19(21-16)22-17(23)9-25-18(24)15-7-11-4-5-12(15)6-11/h1-5,8,10-12,15H,6-7,9H2,(H,21,22,23)
InChIKeyVJTVKKLQYPLHGA-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.27
Rot. Bonds5

About [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23959263) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23959263
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H17BrN2O3S/c20-14-3-1-2-13(8-14)16-10-26-19(21-16)22-17(23)9-25-18(24)15-7-11-4-5-12(15)6-11/h1-5,8,10-12,15H,6-7,9H2,(H,21,22,23)
InChIKeyVJTVKKLQYPLHGA-UHFFFAOYSA-N
XLogP4.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23875376
2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
2-(2-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196895
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyclopent-2-en-1-ylacetamide
CID 55384138
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23931340
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 2416725
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 112760877
N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86980649
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2,5-dichlorophenoxy)acetamide
CID 19196652
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(3-ethylphenoxy)acetamide
CID 19197029

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23959263) is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VJTVKKLQYPLHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c20-14-3-1-2-13(8-14)16-10-26-19(21-16)22-17(23)9-25-18(24)15-7-11-4-5-12(15)6-11/h1-5,8,10-12,15H,6-7,9H2,(H,21,22,23).
What are the key properties of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).