1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone

C16H19BrN2O3S — CID 6611234

IUPAC1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](c2ccc(Br)cc2)SC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H19BrN2O3S/c1-11(20)19-14(15(21)18-6-8-22-9-7-18)10-23-16(19)12-2-4-13(17)5-3-12/h2-5,14,16H,6-10H2,1H3/t14-,16+/m0/s1
InChIKeyMWOYAVMGTQYFNJ-GOEBONIOSA-N
MW399.31 g/mol
LogP2.27
Rot. Bonds2

About 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone

1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 6611234) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID6611234
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](c2ccc(Br)cc2)SC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H19BrN2O3S/c1-11(20)19-14(15(21)18-6-8-22-9-7-18)10-23-16(19)12-2-4-13(17)5-3-12/h2-5,14,16H,6-10H2,1H3/t14-,16+/m0/s1
InChIKeyMWOYAVMGTQYFNJ-GOEBONIOSA-N
XLogP2.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone (CID 6611234) is 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone is CC(=O)N1[C@@H](c2ccc(Br)cc2)SC[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is MWOYAVMGTQYFNJ-GOEBONIOSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-11(20)19-14(15(21)18-6-8-22-9-7-18)10-23-16(19)12-2-4-13(17)5-3-12/h2-5,14,16H,6-10H2,1H3/t14-,16+/m0/s1.
What are the key properties of 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone?
1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 399.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 6611234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).