N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide

C19H13BrF2N2O3S — CID 46817076

IUPACN-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13BrF2N2O3S/c20-13-3-1-2-11(8-13)9-16-18(26)24(19(27)28-16)7-6-23-17(25)12-4-5-14(21)15(22)10-12/h1-5,8-10H,6-7H2,(H,23,25)/b16-9-
InChIKeyBGRZJOTZKOFTGO-SXGWCWSVSA-N
MW467.29 g/mol
LogP4.19
Rot. Bonds5

About N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide

N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide (PubChem CID 46817076) has the molecular formula C19H13BrF2N2O3S and a molecular weight of 467.29 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide
PubChem CID46817076
Molecular FormulaC19H13BrF2N2O3S
Molecular Weight467.29 g/mol
Exact Mass465.98
IUPAC NameN-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13BrF2N2O3S/c20-13-3-1-2-11(8-13)9-16-18(26)24(19(27)28-16)7-6-23-17(25)12-4-5-14(21)15(22)10-12/h1-5,8-10H,6-7H2,(H,23,25)/b16-9-
InChIKeyBGRZJOTZKOFTGO-SXGWCWSVSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide (CID 46817076) is N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide is O=C(NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide?
The InChIKey is BGRZJOTZKOFTGO-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H13BrF2N2O3S/c20-13-3-1-2-11(8-13)9-16-18(26)24(19(27)28-16)7-6-23-17(25)12-4-5-14(21)15(22)10-12/h1-5,8-10H,6-7H2,(H,23,25)/b16-9-.
What are the key properties of N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide?
N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide has a molecular weight of 467.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 46817076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).