(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H13BrFNO4S — CID 126152945

IUPAC(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Cc2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO4S/c19-13-7-15-14(24-9-25-15)5-11(13)6-16-17(22)21(18(23)26-16)8-10-1-3-12(20)4-2-10/h1-5,7,16H,6,8-9H2/t16-/m1/s1
InChIKeyUSEZPUDFBQNABB-MRXNPFEDSA-N
MW438.27 g/mol
LogP4.12
Rot. Bonds4

About (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126152945) has the molecular formula C18H13BrFNO4S and a molecular weight of 438.27 g/mol. Its IUPAC name is (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126152945
Molecular FormulaC18H13BrFNO4S
Molecular Weight438.27 g/mol
Exact Mass436.97
IUPAC Name(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@H](Cc2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO4S/c19-13-7-15-14(24-9-25-15)5-11(13)6-16-17(22)21(18(23)26-16)8-10-1-3-12(20)4-2-10/h1-5,7,16H,6,8-9H2/t16-/m1/s1
InChIKeyUSEZPUDFBQNABB-MRXNPFEDSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156151
(5R)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126169021
(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153429
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153943
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155683
(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150745
(5S)-3-benzyl-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126148882
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155945
3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654118

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126152945) is (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@H](Cc2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is USEZPUDFBQNABB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H13BrFNO4S/c19-13-7-15-14(24-9-25-15)5-11(13)6-16-17(22)21(18(23)26-16)8-10-1-3-12(20)4-2-10/h1-5,7,16H,6,8-9H2/t16-/m1/s1.
What are the key properties of (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.27 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126152945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).