2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid

C17H18N2O5S — CID 56658540

IUPAC2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C17H18N2O5S/c20-17(21)13-19-10-9-18(25(19,22)23)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyVFCLHAJAIIHGFJ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.93
Rot. Bonds6

About 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid

2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid (PubChem CID 56658540) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid
PubChem CID56658540
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C17H18N2O5S/c20-17(21)13-19-10-9-18(25(19,22)23)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyVFCLHAJAIIHGFJ-UHFFFAOYSA-N
XLogP1.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid (CID 56658540) is 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid is O=C(O)CN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O.
What is the InChIKey of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid?
The InChIKey is VFCLHAJAIIHGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-17(21)13-19-10-9-18(25(19,22)23)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2,(H,20,21).
What are the key properties of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid?
2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid has a molecular weight of 362.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetic acid is sourced from PubChem (CID 56658540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).