ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate

C17H21NO3S — CID 90327499

IUPACethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=CSC(C(=O)CCCCc2ccccc2)N1
InChIInChI=1S/C17H21NO3S/c1-2-21-17(20)14-12-22-16(18-14)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12,16,18H,2,6-7,10-11H2,1H3
InChIKeyDVMQTRFUKONYSO-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.04
Rot. Bonds8

About ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate

ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 90327499) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
PubChem CID90327499
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nameethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=CSC(C(=O)CCCCc2ccccc2)N1
InChIInChI=1S/C17H21NO3S/c1-2-21-17(20)14-12-22-16(18-14)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12,16,18H,2,6-7,10-11H2,1H3
InChIKeyDVMQTRFUKONYSO-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate (CID 90327499) is ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1=CSC(C(=O)CCCCc2ccccc2)N1.
What is the InChIKey of ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is DVMQTRFUKONYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-21-17(20)14-12-22-16(18-14)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12,16,18H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate?
ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90327499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).