N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide

C21H17ClFN3O4S — CID 43021566

IUPACN-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17ClFN3O4S/c22-15-5-1-13(2-6-15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-3-7-16(23)8-4-14/h1-8,11H,9-10,12H2,(H,24,27)(H,25,28)/b17-11-
InChIKeyQSNCICAJWOWGQE-BOPFTXTBSA-N
MW461.90 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide

N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 43021566) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
PubChem CID43021566
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC NameN-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17ClFN3O4S/c22-15-5-1-13(2-6-15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-3-7-16(23)8-4-14/h1-8,11H,9-10,12H2,(H,24,27)(H,25,28)/b17-11-
InChIKeyQSNCICAJWOWGQE-BOPFTXTBSA-N
XLogP3.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 20841128
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
2-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluorobenzamide
CID 46555708
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46555672

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide (CID 43021566) is N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide is O=C(CNC(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is QSNCICAJWOWGQE-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c22-15-5-1-13(2-6-15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-3-7-16(23)8-4-14/h1-8,11H,9-10,12H2,(H,24,27)(H,25,28)/b17-11-.
What are the key properties of N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide?
N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 461.90 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 43021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).