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

C21H17ClFN3O4S — CID 24661127

IUPACN-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C21H17ClFN3O4S/c22-15-7-3-1-5-13(15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-6-2-4-8-16(14)23/h1-8,11H,9-10,12H2,(H,24,27)(H,25,28)/b17-11-
InChIKeyDITZUUGKTHCLOJ-BOPFTXTBSA-N
MW461.90 g/mol
LogP3.06
Rot. Bonds7

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

N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 24661127) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
PubChem CID24661127
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC NameN-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C21H17ClFN3O4S/c22-15-7-3-1-5-13(15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-6-2-4-8-16(14)23/h1-8,11H,9-10,12H2,(H,24,27)(H,25,28)/b17-11-
InChIKeyDITZUUGKTHCLOJ-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-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-fluorobenzamide
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CCR2 antagonist 4
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(S)-1-(4-chlorobenzyl)-3-[N-{3(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine
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2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
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CID 25163051
N-[2-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453565
N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70697571
N-[2-[[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 73351183
3-chloro-5-fluoro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 122195644
(2R)-N-benzyl-2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 145982684
(2R)-N-benzyl-2-[8-(2-chloro-5-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide (CID 24661127) is N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide is O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O.
What is the InChIKey of N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is DITZUUGKTHCLOJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c22-15-7-3-1-5-13(15)11-17-20(29)26(21(30)31-17)10-9-24-18(27)12-25-19(28)14-6-2-4-8-16(14)23/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-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
N-[2-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-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-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 24661127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).