ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

C19H22N4O4S3 — CID 122195758

IUPACethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(-c3csc([C@@H](C)NC(=O)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C19H22N4O4S3/c1-6-26-17(24)13-9-30-16(23-13)12-8-29-15(22-12)11-7-28-14(21-11)10(2)20-18(25)27-19(3,4)5/h7-10H,6H2,1-5H3,(H,20,25)/t10-/m1/s1
InChIKeyHTGIHEUILZOQKZ-SNVBAGLBSA-N
MW466.61 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 122195758) has the molecular formula C19H22N4O4S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID122195758
Molecular FormulaC19H22N4O4S3
Molecular Weight466.61 g/mol
Exact Mass466.08
IUPAC Nameethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(-c3csc([C@@H](C)NC(=O)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C19H22N4O4S3/c1-6-26-17(24)13-9-30-16(23-13)12-8-29-15(22-12)11-7-28-14(21-11)10(2)20-18(25)27-19(3,4)5/h7-10H,6H2,1-5H3,(H,20,25)/t10-/m1/s1
InChIKeyHTGIHEUILZOQKZ-SNVBAGLBSA-N
XLogP5.15
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (CID 122195758) is ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2csc(-c3csc([C@@H](C)NC(=O)OC(C)(C)C)n3)n2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HTGIHEUILZOQKZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H22N4O4S3/c1-6-26-17(24)13-9-30-16(23-13)12-8-29-15(22-12)11-7-28-14(21-11)10(2)20-18(25)27-19(3,4)5/h7-10H,6H2,1-5H3,(H,20,25)/t10-/m1/s1.
What are the key properties of ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122195758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).