5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H16FN5O5S — CID 170337922

IUPAC5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(Nc3nc4c(c(=O)[nH]3)CCCC4)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h5-6,23H,1-4,7H2,(H,21,24)(H2,18,19,20,25)
InChIKeyMFNFHLUMUIKWHC-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.42
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170337922) has the molecular formula C16H16FN5O5S and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170337922
Molecular FormulaC16H16FN5O5S
Molecular Weight409.40 g/mol
Exact Mass409.09
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(Nc3nc4c(c(=O)[nH]3)CCCC4)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h5-6,23H,1-4,7H2,(H,21,24)(H2,18,19,20,25)
InChIKeyMFNFHLUMUIKWHC-UHFFFAOYSA-N
XLogP0.42
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-Fluoro-6-hydroxy-4-[(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337952
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxyquinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337924
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methoxy-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337925
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methyl-5-propyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337927
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxypyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337928
5-[2-Fluoro-6-hydroxy-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337946
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406846
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5-isobutyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406848
5-[4-[(4,6-Dihydroxy-5-isobutyl-pyrimidin-2-yl)amino]-2-fluoro-6-hydroxy-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406869
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407165
5-[4-[(4-Chloro-6-hydroxy-5-isobutyl-pyrimidin-2-yl)amino]-2-fluoro-6-hydroxy-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407229
2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one
CID 170406802

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170337922) is 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(Nc3nc4c(c(=O)[nH]3)CCCC4)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MFNFHLUMUIKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h5-6,23H,1-4,7H2,(H,21,24)(H2,18,19,20,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.40 g/mol, XLogP of 0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170337922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).