N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C20H14FN3O3S3 — CID 24591914

IUPACN-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cs1)c1ccccc1F
InChIInChI=1S/C20H14FN3O3S3/c1-12(25)24(16-7-3-2-6-15(16)21)19-22-13(11-29-19)10-23-18(26)17(30-20(23)27)9-14-5-4-8-28-14/h2-9,11H,10H2,1H3/b17-9-
InChIKeyXQULDMXWRRGMKS-MFOYZWKCSA-N
MW459.55 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 24591914) has the molecular formula C20H14FN3O3S3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID24591914
Molecular FormulaC20H14FN3O3S3
Molecular Weight459.55 g/mol
Exact Mass459.02
IUPAC NameN-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cs1)c1ccccc1F
InChIInChI=1S/C20H14FN3O3S3/c1-12(25)24(16-7-3-2-6-15(16)21)19-22-13(11-29-19)10-23-18(26)17(30-20(23)27)9-14-5-4-8-28-14/h2-9,11H,10H2,1H3/b17-9-
InChIKeyXQULDMXWRRGMKS-MFOYZWKCSA-N
XLogP5.26
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 24591914) is N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is XQULDMXWRRGMKS-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14FN3O3S3/c1-12(25)24(16-7-3-2-6-15(16)21)19-22-13(11-29-19)10-23-18(26)17(30-20(23)27)9-14-5-4-8-28-14/h2-9,11H,10H2,1H3/b17-9-.
What are the key properties of N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 459.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 24591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).