ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

C19H16FN3O2S — CID 170717653

IUPACethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)cn12
InChIInChI=1S/C19H16FN3O2S/c1-2-25-18(24)12-4-6-16-17(8-12)26-19-22-15(10-23(16)19)13-5-3-11(9-21)7-14(13)20/h3-8,10H,2,9,21H2,1H3
InChIKeyCJJFDZQIVHZOKY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.99
Rot. Bonds4

About ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 170717653) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID170717653
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)cn12
InChIInChI=1S/C19H16FN3O2S/c1-2-25-18(24)12-4-6-16-17(8-12)26-19-22-15(10-23(16)19)13-5-3-11(9-21)7-14(13)20/h3-8,10H,2,9,21H2,1H3
InChIKeyCJJFDZQIVHZOKY-UHFFFAOYSA-N
XLogP3.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (CID 170717653) is ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)cn12.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is CJJFDZQIVHZOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-2-25-18(24)12-4-6-16-17(8-12)26-19-22-15(10-23(16)19)13-5-3-11(9-21)7-14(13)20/h3-8,10H,2,9,21H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 170717653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).