ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate

C21H23N3O6S — CID 54387059

IUPACethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H23N3O6S/c1-2-30-20(27)18(25)17-12-31-21(22-17)23-19(26)16(11-13-5-3-4-6-13)14-7-9-15(10-8-14)24(28)29/h7-10,12-13,16H,2-6,11H2,1H3,(H,22,23,26)
InChIKeyVDZCZKADNSVOIG-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.10
Rot. Bonds9

About ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 54387059) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID54387059
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Nameethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H23N3O6S/c1-2-30-20(27)18(25)17-12-31-21(22-17)23-19(26)16(11-13-5-3-4-6-13)14-7-9-15(10-8-14)24(28)29/h7-10,12-13,16H,2-6,11H2,1H3,(H,22,23,26)
InChIKeyVDZCZKADNSVOIG-UHFFFAOYSA-N
XLogP4.10
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 54387059) is ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is VDZCZKADNSVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-2-30-20(27)18(25)17-12-31-21(22-17)23-19(26)16(11-13-5-3-4-6-13)14-7-9-15(10-8-14)24(28)29/h7-10,12-13,16H,2-6,11H2,1H3,(H,22,23,26).
What are the key properties of ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 445.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 54387059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).