3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one

C15H14F2N2O4S2 — CID 146539190

IUPAC3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one
SMILESCSCC1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1
InChIInChI=1S/C15H14F2N2O4S2/c1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyWMLDLPLQBGUBCI-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.56
Rot. Bonds4

About 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one

3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one (PubChem CID 146539190) has the molecular formula C15H14F2N2O4S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one
PubChem CID146539190
Molecular FormulaC15H14F2N2O4S2
Molecular Weight388.42 g/mol
Exact Mass388.04
IUPAC Name3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one
SMILESCSCC1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1
InChIInChI=1S/C15H14F2N2O4S2/c1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyWMLDLPLQBGUBCI-UHFFFAOYSA-N
XLogP3.56
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one?
The IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one (CID 146539190) is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one is CSCC1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.
What is the InChIKey of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one?
The InChIKey is WMLDLPLQBGUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4S2/c1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13/h4,7,14H,2-3,5-6H2,1H3.
What are the key properties of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one?
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one has a molecular weight of 388.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 146539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).