2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C20H15ClF2N2O4S — CID 3884895

IUPAC2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3cc(F)c(F)cc3Cl)C2=O)cc1
InChIInChI=1S/C20H15ClF2N2O4S/c1-29-12-4-2-11(3-5-12)8-17-19(27)25(20(28)30-17)7-6-24-18(26)13-9-15(22)16(23)10-14(13)21/h2-5,8-10H,6-7H2,1H3,(H,24,26)
InChIKeyJOPDTHGREZNALC-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.09
Rot. Bonds6

About 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 3884895) has the molecular formula C20H15ClF2N2O4S and a molecular weight of 452.87 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID3884895
Molecular FormulaC20H15ClF2N2O4S
Molecular Weight452.87 g/mol
Exact Mass452.04
IUPAC Name2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3cc(F)c(F)cc3Cl)C2=O)cc1
InChIInChI=1S/C20H15ClF2N2O4S/c1-29-12-4-2-11(3-5-12)8-17-19(27)25(20(28)30-17)7-6-24-18(26)13-9-15(22)16(23)10-14(13)21/h2-5,8-10H,6-7H2,1H3,(H,24,26)
InChIKeyJOPDTHGREZNALC-UHFFFAOYSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 8502729
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 26895385
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
(E)-3-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2386717
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 26186601
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4311273
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4561311
(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2477560

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 3884895) is 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)c3cc(F)c(F)cc3Cl)C2=O)cc1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is JOPDTHGREZNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O4S/c1-29-12-4-2-11(3-5-12)8-17-19(27)25(20(28)30-17)7-6-24-18(26)13-9-15(22)16(23)10-14(13)21/h2-5,8-10H,6-7H2,1H3,(H,24,26).
What are the key properties of 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 452.87 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 3884895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).