tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate

C22H30FN3O5S — CID 172607977

IUPACtert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)CCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O5S/c1-13(2)6-7-15-10-14(11-25(15)21(29)31-22(3,4)5)16-8-9-17(27)20(19(16)23)26-12-18(28)24-32(26)30/h8-10,13,15,27H,6-7,11-12H2,1-5H3,(H,24,28)
InChIKeyVISIFUCDNIQUHX-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 172607977) has the molecular formula C22H30FN3O5S and a molecular weight of 467.56 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID172607977
Molecular FormulaC22H30FN3O5S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Nametert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)CCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O5S/c1-13(2)6-7-15-10-14(11-25(15)21(29)31-22(3,4)5)16-8-9-17(27)20(19(16)23)26-12-18(28)24-32(26)30/h8-10,13,15,27H,6-7,11-12H2,1-5H3,(H,24,28)
InChIKeyVISIFUCDNIQUHX-UHFFFAOYSA-N
XLogP3.49
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607935
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
CID 172608017
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 172608018
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900552
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 153379912
(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride
CID 168900758
tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
CID 176675172
5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 155693934
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate (CID 172607977) is tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)CCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VISIFUCDNIQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5S/c1-13(2)6-7-15-10-14(11-25(15)21(29)31-22(3,4)5)16-8-9-17(27)20(19(16)23)26-12-18(28)24-32(26)30/h8-10,13,15,27H,6-7,11-12H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 172607977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).