N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C21H18ClFN2O6S — CID 126231265

IUPACN-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C21H18ClFN2O6S/c1-29-15-9-17(31-3)16(30-2)6-11(15)7-18-20(27)25(21(28)32-18)10-19(26)24-12-4-5-14(23)13(22)8-12/h4-9H,10H2,1-3H3,(H,24,26)/b18-7+
InChIKeyNGAJRPOMUMQFBH-CNHKJKLMSA-N
MW480.90 g/mol
LogP4.18
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126231265) has the molecular formula C21H18ClFN2O6S and a molecular weight of 480.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126231265
Molecular FormulaC21H18ClFN2O6S
Molecular Weight480.90 g/mol
Exact Mass480.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C21H18ClFN2O6S/c1-29-15-9-17(31-3)16(30-2)6-11(15)7-18-20(27)25(21(28)32-18)10-19(26)24-12-4-5-14(23)13(22)8-12/h4-9H,10H2,1-3H3,(H,24,26)/b18-7+
InChIKeyNGAJRPOMUMQFBH-CNHKJKLMSA-N
XLogP4.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126233469
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126223906
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126231864
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126231833
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226228
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126229796
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126226284
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553338
2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126232659
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226218
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126228314
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234178

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126231265) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NGAJRPOMUMQFBH-CNHKJKLMSA-N. The full InChI is InChI=1S/C21H18ClFN2O6S/c1-29-15-9-17(31-3)16(30-2)6-11(15)7-18-20(27)25(21(28)32-18)10-19(26)24-12-4-5-14(23)13(22)8-12/h4-9H,10H2,1-3H3,(H,24,26)/b18-7+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.90 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126231265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).