tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate

C23H23FN2O4S — CID 122529608

IUPACtert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(C2CC2)NS3(=O)=O)c2ccc(F)cc21
InChIInChI=1S/C23H23FN2O4S/c1-23(2,3)30-22(27)26-12-18(16-8-7-15(24)11-19(16)26)14-6-9-20-17(10-14)21(13-4-5-13)25-31(20,28)29/h6-13,21,25H,4-5H2,1-3H3
InChIKeyCYLPRHDWGBEEGY-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate

tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate (PubChem CID 122529608) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
PubChem CID122529608
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(C2CC2)NS3(=O)=O)c2ccc(F)cc21
InChIInChI=1S/C23H23FN2O4S/c1-23(2,3)30-22(27)26-12-18(16-8-7-15(24)11-19(16)26)14-6-9-20-17(10-14)21(13-4-5-13)25-31(20,28)29/h6-13,21,25H,4-5H2,1-3H3
InChIKeyCYLPRHDWGBEEGY-UHFFFAOYSA-N
XLogP4.97
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529425
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
tert-butyl 3-[2-tert-butyl-1,1-dihydroxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529325
tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529572
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
CID 118382496
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
CID 135285780
tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
CID 123498192
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate (CID 122529608) is tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(C2CC2)NS3(=O)=O)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The InChIKey is CYLPRHDWGBEEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-23(2,3)30-22(27)26-12-18(16-8-7-15(24)11-19(16)26)14-6-9-20-17(10-14)21(13-4-5-13)25-31(20,28)29/h6-13,21,25H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 122529608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).