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

C20H20N2O4S — CID 23875376

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)C3CC4C=CC3C4)n2)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-15-6-4-13(5-7-15)17-11-27-20(21-17)22-18(23)10-26-19(24)16-9-12-2-3-14(16)8-12/h2-7,11-12,14,16H,8-10H2,1H3,(H,21,22,23)
InChIKeyUZPFWSUDSHZGQR-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.51
Rot. Bonds6

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

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23875376) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23875376
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)C3CC4C=CC3C4)n2)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-15-6-4-13(5-7-15)17-11-27-20(21-17)22-18(23)10-26-19(24)16-9-12-2-3-14(16)8-12/h2-7,11-12,14,16H,8-10H2,1H3,(H,21,22,23)
InChIKeyUZPFWSUDSHZGQR-UHFFFAOYSA-N
XLogP3.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23959263
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932197
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8833632
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065750
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011505
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227676
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146490
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488704
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2387834
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 2715690

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23875376) is [2-[[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc(-c2csc(NC(=O)COC(=O)C3CC4C=CC3C4)n2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UZPFWSUDSHZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-15-6-4-13(5-7-15)17-11-27-20(21-17)22-18(23)10-26-19(24)16-9-12-2-3-14(16)8-12/h2-7,11-12,14,16H,8-10H2,1H3,(H,21,22,23).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23875376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).