ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate

C19H18N4O3S2 — CID 2310838

IUPACethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc3sc4ccccc4n23)c1C
InChIInChI=1S/C19H18N4O3S2/c1-4-26-17(25)16-10(2)15(11(3)20-16)13(24)9-27-18-21-22-19-23(18)12-7-5-6-8-14(12)28-19/h5-8,20H,4,9H2,1-3H3
InChIKeyMJQAWAKUPIHEGT-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.04
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 2310838) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
PubChem CID2310838
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Nameethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc3sc4ccccc4n23)c1C
InChIInChI=1S/C19H18N4O3S2/c1-4-26-17(25)16-10(2)15(11(3)20-16)13(24)9-27-18-21-22-19-23(18)12-7-5-6-8-14(12)28-19/h5-8,20H,4,9H2,1-3H3
InChIKeyMJQAWAKUPIHEGT-UHFFFAOYSA-N
XLogP4.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate (CID 2310838) is ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc3sc4ccccc4n23)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MJQAWAKUPIHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-4-26-17(25)16-10(2)15(11(3)20-16)13(24)9-27-18-21-22-19-23(18)12-7-5-6-8-14(12)28-19/h5-8,20H,4,9H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2310838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).