(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

C14H14F2N2O3S2 — CID 9062976

IUPAC(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@H](Sc1cc(F)ccc1F)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H14F2N2O3S2/c1-8(23-11-6-9(15)2-3-10(11)16)13(20)17-4-5-18-12(19)7-22-14(18)21/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m0/s1
InChIKeyLIBHTMDBEXLIIL-QMMMGPOBSA-N
MW360.41 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (PubChem CID 9062976) has the molecular formula C14H14F2N2O3S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
PubChem CID9062976
Molecular FormulaC14H14F2N2O3S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC Name(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@H](Sc1cc(F)ccc1F)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H14F2N2O3S2/c1-8(23-11-6-9(15)2-3-10(11)16)13(20)17-4-5-18-12(19)7-22-14(18)21/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m0/s1
InChIKeyLIBHTMDBEXLIIL-QMMMGPOBSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (CID 9062976) is (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is C[C@H](Sc1cc(F)ccc1F)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The InChIKey is LIBHTMDBEXLIIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F2N2O3S2/c1-8(23-11-6-9(15)2-3-10(11)16)13(20)17-4-5-18-12(19)7-22-14(18)21/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
(2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide has a molecular weight of 360.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-difluorophenyl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 9062976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).