5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C20H19FN4O5S2 — CID 171764128

IUPAC5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CNc3nccs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C20H19FN4O5S2/c1-29-15-4-2-13(3-5-15)12-30-17-9-14(10-23-20-22-6-7-31-20)8-16(21)19(17)25-11-18(26)24-32(25,27)28/h2-9H,10-12H2,1H3,(H,22,23)(H,24,26)
InChIKeyZOOINQYXQLRRQO-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.66
Rot. Bonds8

About 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171764128) has the molecular formula C20H19FN4O5S2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171764128
Molecular FormulaC20H19FN4O5S2
Molecular Weight478.53 g/mol
Exact Mass478.08
IUPAC Name5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CNc3nccs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C20H19FN4O5S2/c1-29-15-4-2-13(3-5-15)12-30-17-9-14(10-23-20-22-6-7-31-20)8-16(21)19(17)25-11-18(26)24-32(25,27)28/h2-9H,10-12H2,1H3,(H,22,23)(H,24,26)
InChIKeyZOOINQYXQLRRQO-UHFFFAOYSA-N
XLogP2.66
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171764128) is 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(COc2cc(CNc3nccs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1.
What is the InChIKey of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZOOINQYXQLRRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S2/c1-29-15-4-2-13(3-5-15)12-30-17-9-14(10-23-20-22-6-7-31-20)8-16(21)19(17)25-11-18(26)24-32(25,27)28/h2-9H,10-12H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 478.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171764128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).