tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate

C19H22FN3O7S — CID 156518126

IUPACtert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C19H22FN3O7S/c1-19(2,3)30-18(26)21-6-7-29-12-5-4-11-8-14(24)17(16(20)13(11)9-12)23-10-15(25)22-31(23,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyCFGGVXSKHUOPJW-UHFFFAOYSA-N
MW455.46 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate (PubChem CID 156518126) has the molecular formula C19H22FN3O7S and a molecular weight of 455.46 g/mol. Its IUPAC name is tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
PubChem CID156518126
Molecular FormulaC19H22FN3O7S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Nametert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C19H22FN3O7S/c1-19(2,3)30-18(26)21-6-7-29-12-5-4-11-8-14(24)17(16(20)13(11)9-12)23-10-15(25)22-31(23,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyCFGGVXSKHUOPJW-UHFFFAOYSA-N
XLogP1.77
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
5-[1-fluoro-3-hydroxy-7-(2-hydroxypropoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485028
5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485010
5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156506650
4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide
CID 156507840
3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156508038
5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158752745
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[1-fluoro-3-hydroxy-7-[(4R)-4-hydroxypentyl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155484905
[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]carbamic acid
CID 156508089
2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide
CID 156507634
5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate (CID 156518126) is tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
The InChIKey is CFGGVXSKHUOPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O7S/c1-19(2,3)30-18(26)21-6-7-29-12-5-4-11-8-14(24)17(16(20)13(11)9-12)23-10-15(25)22-31(23,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate has a molecular weight of 455.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 156518126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).