ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H15N3O4S — CID 39149039

IUPACethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2cccc2C=O)n1
InChIInChI=1S/C14H15N3O4S/c1-2-21-13(20)6-10-9-22-14(15-10)16-12(19)7-17-5-3-4-11(17)8-18/h3-5,8-9H,2,6-7H2,1H3,(H,15,16,19)
InChIKeyHAFQUMCAFKELMA-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.50
Rot. Bonds7

About ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 39149039) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID39149039
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2cccc2C=O)n1
InChIInChI=1S/C14H15N3O4S/c1-2-21-13(20)6-10-9-22-14(15-10)16-12(19)7-17-5-3-4-11(17)8-18/h3-5,8-9H,2,6-7H2,1H3,(H,15,16,19)
InChIKeyHAFQUMCAFKELMA-UHFFFAOYSA-N
XLogP1.50
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554265
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19530829
ethyl 2-[2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 84571978
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-[2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2382096
ethyl 2-[2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
CID 51106392
ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 7597796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 39149039) is ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2cccc2C=O)n1.
What is the InChIKey of ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HAFQUMCAFKELMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-21-13(20)6-10-9-22-14(15-10)16-12(19)7-17-5-3-4-11(17)8-18/h3-5,8-9H,2,6-7H2,1H3,(H,15,16,19).
What are the key properties of ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 321.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39149039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).