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

C16H22FN3O5S — CID 162756780

IUPAC5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN[C@@H]1COc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-10-5-11-13(25-8-10)6-12(21)16(15(11)17)20-7-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyKRKSSLJGJOTPCX-JTQLQIEISA-N
MW387.43 g/mol
LogP0.65
Rot. Bonds5

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

5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162756780) has the molecular formula C16H22FN3O5S and a molecular weight of 387.43 g/mol. Its IUPAC name is 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162756780
Molecular FormulaC16H22FN3O5S
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN[C@@H]1COc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-10-5-11-13(25-8-10)6-12(21)16(15(11)17)20-7-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyKRKSSLJGJOTPCX-JTQLQIEISA-N
XLogP0.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162756780) is 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCN[C@@H]1COc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KRKSSLJGJOTPCX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-10-5-11-13(25-8-10)6-12(21)16(15(11)17)20-7-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of 5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(3S)-5-fluoro-7-hydroxy-3-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 387.43 g/mol, XLogP of 0.65, 5 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-(3-methylbutylamino)-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162756780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).