N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide

C21H15FN2O3S2 — CID 24539189

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C21H15FN2O3S2/c22-15-6-7-16-14(11-15)12-17(28-16)19(25)23-8-9-24-20(26)18(29-21(24)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,23,25)/b18-10-
InChIKeyXOIJEGWUDGLPDD-ZDLGFXPLSA-N
MW426.49 g/mol
LogP4.51
Rot. Bonds5

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 24539189) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID24539189
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C21H15FN2O3S2/c22-15-6-7-16-14(11-15)12-17(28-16)19(25)23-8-9-24-20(26)18(29-21(24)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,23,25)/b18-10-
InChIKeyXOIJEGWUDGLPDD-ZDLGFXPLSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide (CID 24539189) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is XOIJEGWUDGLPDD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c22-15-6-7-16-14(11-15)12-17(28-16)19(25)23-8-9-24-20(26)18(29-21(24)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,23,25)/b18-10-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24539189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).