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

C15H16F3N3O4S2 — CID 168884272

IUPAC5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCC2CC2(F)F)CS3)S(=O)(=O)N1
InChIInChI=1S/C15H16F3N3O4S2/c16-13-9-1-8(19-4-7-3-15(7,17)18)6-26-11(9)2-10(22)14(13)21-5-12(23)20-27(21,24)25/h2,7-8,19,22H,1,3-6H2,(H,20,23)/t7?,8-/m0/s1
InChIKeyYNIIVGVVEZTAHF-MQWKRIRWSA-N
MW423.44 g/mol
LogP0.97
Rot. Bonds4

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

5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884272) has the molecular formula C15H16F3N3O4S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884272
Molecular FormulaC15H16F3N3O4S2
Molecular Weight423.44 g/mol
Exact Mass423.05
IUPAC Name5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCC2CC2(F)F)CS3)S(=O)(=O)N1
InChIInChI=1S/C15H16F3N3O4S2/c16-13-9-1-8(19-4-7-3-15(7,17)18)6-26-11(9)2-10(22)14(13)21-5-12(23)20-27(21,24)25/h2,7-8,19,22H,1,3-6H2,(H,20,23)/t7?,8-/m0/s1
InChIKeyYNIIVGVVEZTAHF-MQWKRIRWSA-N
XLogP0.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520
5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168884273
5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756765
5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylpentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103153
5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485010
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
5-[(7R)-7-amino-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103468
5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756719
5-[2-[(2-cyclobutylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-inden-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103719
5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087932

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884272) is 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCC2CC2(F)F)CS3)S(=O)(=O)N1.
What is the InChIKey of 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YNIIVGVVEZTAHF-MQWKRIRWSA-N. The full InChI is InChI=1S/C15H16F3N3O4S2/c16-13-9-1-8(19-4-7-3-15(7,17)18)6-26-11(9)2-10(22)14(13)21-5-12(23)20-27(21,24)25/h2,7-8,19,22H,1,3-6H2,(H,20,23)/t7?,8-/m0/s1.
What are the key properties of 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 423.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(2,2-difluorocyclopropyl)methylamino]-5-fluoro-7-hydroxy-3,4-dihydro-2H-thiochromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).