tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate

C24H27FN2O6S2 — CID 122529569

IUPACtert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
SMILESCC1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C24H27FN2O6S2/c1-15-19-12-16(6-9-22(19)35(31,32)27(15)10-11-34(5,29)30)20-14-26(23(28)33-24(2,3)4)21-13-17(25)7-8-18(20)21/h6-9,12-15H,10-11H2,1-5H3
InChIKeyIGHBVIPDROJRFK-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate

tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate (PubChem CID 122529569) has the molecular formula C24H27FN2O6S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
PubChem CID122529569
Molecular FormulaC24H27FN2O6S2
Molecular Weight522.62 g/mol
Exact Mass522.13
IUPAC Nametert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
SMILESCC1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C24H27FN2O6S2/c1-15-19-12-16(6-9-22(19)35(31,32)27(15)10-11-34(5,29)30)20-14-26(23(28)33-24(2,3)4)21-13-17(25)7-8-18(20)21/h6-9,12-15H,10-11H2,1-5H3
InChIKeyIGHBVIPDROJRFK-UHFFFAOYSA-N
XLogP4.34
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate (CID 122529569) is tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate is CC1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(C)(=O)=O.
What is the InChIKey of tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate?
The InChIKey is IGHBVIPDROJRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6S2/c1-15-19-12-16(6-9-22(19)35(31,32)27(15)10-11-34(5,29)30)20-14-26(23(28)33-24(2,3)4)21-13-17(25)7-8-18(20)21/h6-9,12-15H,10-11H2,1-5H3.
What are the key properties of tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 122529569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).