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

C29H29FN4O5S2 — CID 171764122

IUPAC5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CN(C)c3nc(-c4ccc(C)cc4C)cs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C29H29FN4O5S2/c1-18-5-10-23(19(2)11-18)25-17-40-29(31-25)33(3)14-21-12-24(30)28(34-15-27(35)32-41(34,36)37)26(13-21)39-16-20-6-8-22(38-4)9-7-20/h5-13,17H,14-16H2,1-4H3,(H,32,35)
InChIKeyIXXOFVRBAXBXMD-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.97
Rot. Bonds9

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

5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171764122) has the molecular formula C29H29FN4O5S2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171764122
Molecular FormulaC29H29FN4O5S2
Molecular Weight596.71 g/mol
Exact Mass596.16
IUPAC Name5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CN(C)c3nc(-c4ccc(C)cc4C)cs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C29H29FN4O5S2/c1-18-5-10-23(19(2)11-18)25-17-40-29(31-25)33(3)14-21-12-24(30)28(34-15-27(35)32-41(34,36)37)26(13-21)39-16-20-6-8-22(38-4)9-7-20/h5-13,17H,14-16H2,1-4H3,(H,32,35)
InChIKeyIXXOFVRBAXBXMD-UHFFFAOYSA-N
XLogP4.97
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]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-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171764122) is 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(COc2cc(CN(C)c3nc(-c4ccc(C)cc4C)cs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1.
What is the InChIKey of 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is IXXOFVRBAXBXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5S2/c1-18-5-10-23(19(2)11-18)25-17-40-29(31-25)33(3)14-21-12-24(30)28(34-15-27(35)32-41(34,36)37)26(13-21)39-16-20-6-8-22(38-4)9-7-20/h5-13,17H,14-16H2,1-4H3,(H,32,35).
What are the key properties of 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 596.71 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171764122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).