5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C14H18FN3O4S2 — CID 168884284

IUPAC5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C14H18FN3O4S2/c1-7(2)16-8-3-9-11(23-6-8)4-10(19)14(13(9)15)18-5-12(20)17-24(18,21)22/h4,7-8,16,19H,3,5-6H2,1-2H3,(H,17,20)/t8-/m0/s1
InChIKeyZECOIXSYFYSWOG-QMMMGPOBSA-N
MW375.45 g/mol
LogP0.73
Rot. Bonds3

About 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884284) has the molecular formula C14H18FN3O4S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884284
Molecular FormulaC14H18FN3O4S2
Molecular Weight375.45 g/mol
Exact Mass375.07
IUPAC Name5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C14H18FN3O4S2/c1-7(2)16-8-3-9-11(23-6-8)4-10(19)14(13(9)15)18-5-12(20)17-24(18,21)22/h4,7-8,16,19H,3,5-6H2,1-2H3,(H,17,20)/t8-/m0/s1
InChIKeyZECOIXSYFYSWOG-QMMMGPOBSA-N
XLogP0.73
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884284) is 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)N[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZECOIXSYFYSWOG-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18FN3O4S2/c1-7(2)16-8-3-9-11(23-6-8)4-10(19)14(13(9)15)18-5-12(20)17-24(18,21)22/h4,7-8,16,19H,3,5-6H2,1-2H3,(H,17,20)/t8-/m0/s1.
What are the key properties of 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 375.45 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-fluoro-7-hydroxy-3-(propan-2-ylamino)-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).