6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid

C19H15FN2O3S — CID 118386288

IUPAC6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid
SMILESCSCCc1nc2cc(-c3cn(C(=O)O)c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C19H15FN2O3S/c1-26-7-6-18-21-15-8-11(2-5-17(15)25-18)14-10-22(19(23)24)16-9-12(20)3-4-13(14)16/h2-5,8-10H,6-7H2,1H3,(H,23,24)
InChIKeyAZXCTADMPPYXDI-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.02
Rot. Bonds4

About 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid

6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid (PubChem CID 118386288) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid
PubChem CID118386288
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid
SMILESCSCCc1nc2cc(-c3cn(C(=O)O)c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C19H15FN2O3S/c1-26-7-6-18-21-15-8-11(2-5-17(15)25-18)14-10-22(19(23)24)16-9-12(20)3-4-13(14)16/h2-5,8-10H,6-7H2,1H3,(H,23,24)
InChIKeyAZXCTADMPPYXDI-UHFFFAOYSA-N
XLogP5.02
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid?
The IUPAC name of 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid (CID 118386288) is 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid?
The canonical SMILES for 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid is CSCCc1nc2cc(-c3cn(C(=O)O)c4cc(F)ccc34)ccc2o1.
What is the InChIKey of 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid?
The InChIKey is AZXCTADMPPYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-26-7-6-18-21-15-8-11(2-5-17(15)25-18)14-10-22(19(23)24)16-9-12(20)3-4-13(14)16/h2-5,8-10H,6-7H2,1H3,(H,23,24).
What are the key properties of 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid?
6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid is sourced from PubChem (CID 118386288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).