ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate

C11H18N2O2S2 — CID 66235057

IUPACethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CSCCC(C)N)cs1
InChIInChI=1S/C11H18N2O2S2/c1-3-15-11(14)10-13-9(7-17-10)6-16-5-4-8(2)12/h7-8H,3-6,12H2,1-2H3
InChIKeyDQAYEDQFDMYAEW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.29
Rot. Bonds7

About ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate

ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate (PubChem CID 66235057) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
PubChem CID66235057
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Nameethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CSCCC(C)N)cs1
InChIInChI=1S/C11H18N2O2S2/c1-3-15-11(14)10-13-9(7-17-10)6-16-5-4-8(2)12/h7-8H,3-6,12H2,1-2H3
InChIKeyDQAYEDQFDMYAEW-UHFFFAOYSA-N
XLogP2.29
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate (CID 66235057) is ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CSCCC(C)N)cs1.
What is the InChIKey of ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is DQAYEDQFDMYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-3-15-11(14)10-13-9(7-17-10)6-16-5-4-8(2)12/h7-8H,3-6,12H2,1-2H3.
What are the key properties of ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 274.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 66235057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).