1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C25H20FNO5S — CID 130385987

IUPAC1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccc3c(c2)OCO3)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H20FNO5S/c1-15-10-18(25(29)30-12-16-2-9-21-22(11-16)32-14-31-21)5-8-20(15)27-23(28)13-33-24(27)17-3-6-19(26)7-4-17/h2-11,24H,12-14H2,1H3
InChIKeyOSGIBALVBUYXAZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.00
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130385987) has the molecular formula C25H20FNO5S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130385987
Molecular FormulaC25H20FNO5S
Molecular Weight465.50 g/mol
Exact Mass465.10
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccc3c(c2)OCO3)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H20FNO5S/c1-15-10-18(25(29)30-12-16-2-9-21-22(11-16)32-14-31-21)5-8-20(15)27-23(28)13-33-24(27)17-3-6-19(26)7-4-17/h2-11,24H,12-14H2,1H3
InChIKeyOSGIBALVBUYXAZ-UHFFFAOYSA-N
XLogP5.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 130385987) is 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OCc2ccc3c(c2)OCO3)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is OSGIBALVBUYXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S/c1-15-10-18(25(29)30-12-16-2-9-21-22(11-16)32-14-31-21)5-8-20(15)27-23(28)13-33-24(27)17-3-6-19(26)7-4-17/h2-11,24H,12-14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 465.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).