ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate

C19H17FN2O3S2 — CID 7546460

IUPACethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C19H17FN2O3S2/c1-2-25-18(24)12-3-8-15-16(11-12)27-19(21-15)22-17(23)9-10-26-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,22,23)
InChIKeyGCNIDOVAPZDKIZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.73
Rot. Bonds7

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

ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 7546460) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID7546460
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Nameethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C19H17FN2O3S2/c1-2-25-18(24)12-3-8-15-16(11-12)27-19(21-15)22-17(23)9-10-26-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,22,23)
InChIKeyGCNIDOVAPZDKIZ-UHFFFAOYSA-N
XLogP4.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate (CID 7546460) is ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCSc3ccc(F)cc3)sc2c1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GCNIDOVAPZDKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c1-2-25-18(24)12-3-8-15-16(11-12)27-19(21-15)22-17(23)9-10-26-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).