ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate

C25H24N2O4S — CID 71168337

IUPACethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CSC(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)=N1
InChIInChI=1S/C25H24N2O4S/c1-3-31-22(29)21(28)19-13-32-24(26-19)27-23(30)25(2)12-18-14-8-4-6-10-16(14)20(25)17-11-7-5-9-15(17)18/h4-11,18-20H,3,12-13H2,1-2H3,(H,26,27,30)
InChIKeyHZZSARCAVAGOPZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 71168337) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID71168337
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Nameethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CSC(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)=N1
InChIInChI=1S/C25H24N2O4S/c1-3-31-22(29)21(28)19-13-32-24(26-19)27-23(30)25(2)12-18-14-8-4-6-10-16(14)20(25)17-11-7-5-9-15(17)18/h4-11,18-20H,3,12-13H2,1-2H3,(H,26,27,30)
InChIKeyHZZSARCAVAGOPZ-UHFFFAOYSA-N
XLogP3.39
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate (CID 71168337) is ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)C1CSC(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)=N1.
What is the InChIKey of ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is HZZSARCAVAGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-31-22(29)21(28)19-13-32-24(26-19)27-23(30)25(2)12-18-14-8-4-6-10-16(14)20(25)17-11-7-5-9-15(17)18/h4-11,18-20H,3,12-13H2,1-2H3,(H,26,27,30).
What are the key properties of ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 448.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 71168337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).