ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C15H21N3O3S — CID 30330383

IUPACethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1csc(NCCOC)n1
InChIInChI=1S/C15H21N3O3S/c1-5-21-14(19)13-10(3)17-9(2)12(13)11-8-22-15(18-11)16-6-7-20-4/h8,17H,5-7H2,1-4H3,(H,16,18)
InChIKeyAGWMLPBCAXNDNN-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.99
Rot. Bonds7

About ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 30330383) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID30330383
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1csc(NCCOC)n1
InChIInChI=1S/C15H21N3O3S/c1-5-21-14(19)13-10(3)17-9(2)12(13)11-8-22-15(18-11)16-6-7-20-4/h8,17H,5-7H2,1-4H3,(H,16,18)
InChIKeyAGWMLPBCAXNDNN-UHFFFAOYSA-N
XLogP2.99
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 30330383) is ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1-c1csc(NCCOC)n1.
What is the InChIKey of ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AGWMLPBCAXNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-5-21-14(19)13-10(3)17-9(2)12(13)11-8-22-15(18-11)16-6-7-20-4/h8,17H,5-7H2,1-4H3,(H,16,18).
What are the key properties of ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30330383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).