ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate

C17H20N2O3S — CID 98351769

IUPACethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)14-9-23-17(18-14)19(12-5-6-12)15(20)13-8-10-3-4-11(13)7-10/h3-4,9-13H,2,5-8H2,1H3/t10-,11-,13+/m0/s1
InChIKeyZGLSRWVCQRCHCV-GMXVVIOVSA-N
MW332.43 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate (PubChem CID 98351769) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate
PubChem CID98351769
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)14-9-23-17(18-14)19(12-5-6-12)15(20)13-8-10-3-4-11(13)7-10/h3-4,9-13H,2,5-8H2,1H3/t10-,11-,13+/m0/s1
InChIKeyZGLSRWVCQRCHCV-GMXVVIOVSA-N
XLogP3.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate (CID 98351769) is ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1.
What is the InChIKey of ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZGLSRWVCQRCHCV-GMXVVIOVSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-16(21)14-9-23-17(18-14)19(12-5-6-12)15(20)13-8-10-3-4-11(13)7-10/h3-4,9-13H,2,5-8H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-cyclopropylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 98351769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).