tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate

C21H19FN2O4S2 — CID 135076274

IUPACtert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)S(=O)(=O)c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C21H19FN2O4S2/c1-21(2,3)28-20(25)24-12-14(13-8-4-6-10-16(13)24)18(22)30(26,27)19-23-15-9-5-7-11-17(15)29-19/h4-12,18H,1-3H3
InChIKeyZHCNPJIENVPXBN-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate

tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate (PubChem CID 135076274) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate
PubChem CID135076274
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Nametert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)S(=O)(=O)c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C21H19FN2O4S2/c1-21(2,3)28-20(25)24-12-14(13-8-4-6-10-16(13)24)18(22)30(26,27)19-23-15-9-5-7-11-17(15)29-19/h4-12,18H,1-3H3
InChIKeyZHCNPJIENVPXBN-UHFFFAOYSA-N
XLogP5.48
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate (CID 135076274) is tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(F)S(=O)(=O)c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate?
The InChIKey is ZHCNPJIENVPXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-21(2,3)28-20(25)24-12-14(13-8-4-6-10-16(13)24)18(22)30(26,27)19-23-15-9-5-7-11-17(15)29-19/h4-12,18H,1-3H3.
What are the key properties of tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate?
tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate is sourced from PubChem (CID 135076274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).