5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H19FN4O8S2 — CID 176897045

IUPAC5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3)o2)CC1
InChIInChI=1S/C18H19FN4O8S2/c1-32(27,28)22-6-4-21(5-7-22)18(26)15-3-2-14(31-15)11-8-12(19)17(13(24)9-11)23-10-16(25)20-33(23,29)30/h2-3,8-9,24H,4-7,10H2,1H3,(H,20,25)
InChIKeyBJUZJWJCZNVYGX-UHFFFAOYSA-N
MW502.50 g/mol
LogP-0.31
Rot. Bonds4

About 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176897045) has the molecular formula C18H19FN4O8S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID176897045
Molecular FormulaC18H19FN4O8S2
Molecular Weight502.50 g/mol
Exact Mass502.06
IUPAC Name5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3)o2)CC1
InChIInChI=1S/C18H19FN4O8S2/c1-32(27,28)22-6-4-21(5-7-22)18(26)15-3-2-14(31-15)11-8-12(19)17(13(24)9-11)23-10-16(25)20-33(23,29)30/h2-3,8-9,24H,4-7,10H2,1H3,(H,20,25)
InChIKeyBJUZJWJCZNVYGX-UHFFFAOYSA-N
XLogP-0.31
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 166165203
5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242149
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530163
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 63186086
(4-methylpiperazin-1-yl)-(5-phenylfuran-2-yl)methanone;hydrochloride
CID 163329487
5-[4-[(3-aminopyrrolidin-1-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242059
[5-(4-chlorophenyl)furan-2-yl]-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]methanone
CID 17335544
5-[2-fluoro-6-hydroxy-4-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337925
[5-(4-fluorophenyl)furan-2-yl]-morpholin-4-ylmethanone
CID 4307207
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 176897045) is 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CS(=O)(=O)N1CCN(C(=O)c2ccc(-c3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3)o2)CC1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BJUZJWJCZNVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O8S2/c1-32(27,28)22-6-4-21(5-7-22)18(26)15-3-2-14(31-15)11-8-12(19)17(13(24)9-11)23-10-16(25)20-33(23,29)30/h2-3,8-9,24H,4-7,10H2,1H3,(H,20,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 502.50 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176897045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).