(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride

C12H12F2N4O3S — CID 168900758

IUPAC(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1ccc(O)c(N2CC(=O)NS2=O)c1F
InChIInChI=1S/C12H12F2N4O3S/c1-16-4-7(12(14)15)6-2-3-8(19)11(10(6)13)18-5-9(20)17-22(18)21/h2-4,15-16,19H,5H2,1H3,(H,17,20)/b7-4-,15-12-
InChIKeyMCHJGEXTYZAYNC-YJHQAGOKSA-N
MW330.32 g/mol
LogP0.55
Rot. Bonds4

About (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride

(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride (PubChem CID 168900758) has the molecular formula C12H12F2N4O3S and a molecular weight of 330.32 g/mol. Its IUPAC name is (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride
PubChem CID168900758
Molecular FormulaC12H12F2N4O3S
Molecular Weight330.32 g/mol
Exact Mass330.06
IUPAC Name(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1ccc(O)c(N2CC(=O)NS2=O)c1F
InChIInChI=1S/C12H12F2N4O3S/c1-16-4-7(12(14)15)6-2-3-8(19)11(10(6)13)18-5-9(20)17-22(18)21/h2-4,15-16,19H,5H2,1H3,(H,17,20)/b7-4-,15-12-
InChIKeyMCHJGEXTYZAYNC-YJHQAGOKSA-N
XLogP0.55
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromo-2-fluoro-6-hydroxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900722
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
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 176675171
5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168901053
5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
CID 176675186
5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900658
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-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168884535

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride?
The IUPAC name of (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride (CID 168900758) is (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride?
The canonical SMILES for (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride is [H]/N=C(F)/C(=C\NC)c1ccc(O)c(N2CC(=O)NS2=O)c1F.
What is the InChIKey of (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride?
The InChIKey is MCHJGEXTYZAYNC-YJHQAGOKSA-N. The full InChI is InChI=1S/C12H12F2N4O3S/c1-16-4-7(12(14)15)6-2-3-8(19)11(10(6)13)18-5-9(20)17-22(18)21/h2-4,15-16,19H,5H2,1H3,(H,17,20)/b7-4-,15-12-.
What are the key properties of (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride?
(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride has a molecular weight of 330.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride is sourced from PubChem (CID 168900758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).