ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate

C14H16N2O3S — CID 39199023

IUPACethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2sc3c(n2c1C=O)CCCC3
InChIInChI=1S/C14H16N2O3S/c1-2-19-13(18)7-9-11(8-17)16-10-5-3-4-6-12(10)20-14(16)15-9/h8H,2-7H2,1H3
InChIKeyYPPDLPBHALFHCK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate

ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate (PubChem CID 39199023) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate
PubChem CID39199023
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2sc3c(n2c1C=O)CCCC3
InChIInChI=1S/C14H16N2O3S/c1-2-19-13(18)7-9-11(8-17)16-10-5-3-4-6-12(10)20-14(16)15-9/h8H,2-7H2,1H3
InChIKeyYPPDLPBHALFHCK-UHFFFAOYSA-N
XLogP2.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate (CID 39199023) is ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2sc3c(n2c1C=O)CCCC3.
What is the InChIKey of ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate?
The InChIKey is YPPDLPBHALFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-13(18)7-9-11(8-17)16-10-5-3-4-6-12(10)20-14(16)15-9/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate?
ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate has a molecular weight of 292.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-formyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)acetate is sourced from PubChem (CID 39199023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).