tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate

C16H20FN3O6S2 — CID 168884291

IUPACtert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H20FN3O6S2/c1-16(2,3)26-15(23)18-8-4-9-11(27-7-8)5-10(21)14(13(9)17)20-6-12(22)19-28(20,24)25/h5,8,21H,4,6-7H2,1-3H3,(H,18,23)(H,19,22)/t8-/m0/s1
InChIKeyWRGCAUIFGUZCTF-QMMMGPOBSA-N
MW433.48 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate

tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate (PubChem CID 168884291) has the molecular formula C16H20FN3O6S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate
PubChem CID168884291
Molecular FormulaC16H20FN3O6S2
Molecular Weight433.48 g/mol
Exact Mass433.08
IUPAC Nametert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H20FN3O6S2/c1-16(2,3)26-15(23)18-8-4-9-11(27-7-8)5-10(21)14(13(9)17)20-6-12(22)19-28(20,24)25/h5,8,21H,4,6-7H2,1-3H3,(H,18,23)(H,19,22)/t8-/m0/s1
InChIKeyWRGCAUIFGUZCTF-QMMMGPOBSA-N
XLogP1.25
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate (CID 168884291) is tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate?
The InChIKey is WRGCAUIFGUZCTF-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H20FN3O6S2/c1-16(2,3)26-15(23)18-8-4-9-11(27-7-8)5-10(21)14(13(9)17)20-6-12(22)19-28(20,24)25/h5,8,21H,4,6-7H2,1-3H3,(H,18,23)(H,19,22)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate?
tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate has a molecular weight of 433.48 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate is sourced from PubChem (CID 168884291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).