ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate

C18H12FNO2S2 — CID 102526744

IUPACethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3nc(-c4ccc(F)cc4)sc32)s1
InChIInChI=1S/C18H12FNO2S2/c1-2-22-18(21)15-9-12-14(23-15)8-7-13-16(12)24-17(20-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3
InChIKeyZIVVQGVKIYOBJN-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.49
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate

ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate (PubChem CID 102526744) has the molecular formula C18H12FNO2S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
PubChem CID102526744
Molecular FormulaC18H12FNO2S2
Molecular Weight357.43 g/mol
Exact Mass357.03
IUPAC Nameethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3nc(-c4ccc(F)cc4)sc32)s1
InChIInChI=1S/C18H12FNO2S2/c1-2-22-18(21)15-9-12-14(23-15)8-7-13-16(12)24-17(20-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3
InChIKeyZIVVQGVKIYOBJN-UHFFFAOYSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate (CID 102526744) is ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate is CCOC(=O)c1cc2c(ccc3nc(-c4ccc(F)cc4)sc32)s1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The InChIKey is ZIVVQGVKIYOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO2S2/c1-2-22-18(21)15-9-12-14(23-15)8-7-13-16(12)24-17(20-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate?
ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate is sourced from PubChem (CID 102526744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).