ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H22N4O4S2 — CID 2178480

IUPACethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCCNc2nc(C)c(C(=O)OCC)s2)nc1C
InChIInChI=1S/C16H22N4O4S2/c1-5-23-13(21)11-9(3)19-15(25-11)17-7-8-18-16-20-10(4)12(26-16)14(22)24-6-2/h5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyOPUXZJDYQMKOMJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.09
Rot. Bonds9

About ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2178480) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2178480
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCCNc2nc(C)c(C(=O)OCC)s2)nc1C
InChIInChI=1S/C16H22N4O4S2/c1-5-23-13(21)11-9(3)19-15(25-11)17-7-8-18-16-20-10(4)12(26-16)14(22)24-6-2/h5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyOPUXZJDYQMKOMJ-UHFFFAOYSA-N
XLogP3.09
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2178480) is ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NCCNc2nc(C)c(C(=O)OCC)s2)nc1C.
What is the InChIKey of ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OPUXZJDYQMKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-5-23-13(21)11-9(3)19-15(25-11)17-7-8-18-16-20-10(4)12(26-16)14(22)24-6-2/h5-8H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2178480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).