N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide

C21H26F2N2O6S — CID 39391365

IUPACN-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)CCOCC(C)C)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H26F2N2O6S/c1-13(2)12-30-9-6-18(26)24-7-8-25-19(27)17(32-21(25)28)11-14-4-5-15(31-20(22)23)16(10-14)29-3/h4-5,10-11,13,20H,6-9,12H2,1-3H3,(H,24,26)/b17-11-
InChIKeyAXLTXUOEOACKPR-BOPFTXTBSA-N
MW472.51 g/mol
LogP3.51
Rot. Bonds12

About N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide

N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide (PubChem CID 39391365) has the molecular formula C21H26F2N2O6S and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
PubChem CID39391365
Molecular FormulaC21H26F2N2O6S
Molecular Weight472.51 g/mol
Exact Mass472.15
IUPAC NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)CCOCC(C)C)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H26F2N2O6S/c1-13(2)12-30-9-6-18(26)24-7-8-25-19(27)17(32-21(25)28)11-14-4-5-15(31-20(22)23)16(10-14)29-3/h4-5,10-11,13,20H,6-9,12H2,1-3H3,(H,24,26)/b17-11-
InChIKeyAXLTXUOEOACKPR-BOPFTXTBSA-N
XLogP3.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 24641018
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
N-[2-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 43066194
4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 26354971
N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
CID 55687883
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methoxypyridine-3-carboxamide
CID 24547127
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)benzamide
CID 24547122
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 17479739
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55415393
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8918637
N-(2-bromophenyl)-2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126362292

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide?
The IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide (CID 39391365) is N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide.
What is the SMILES notation for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide?
The canonical SMILES for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)CCOCC(C)C)C2=O)ccc1OC(F)F.
What is the InChIKey of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide?
The InChIKey is AXLTXUOEOACKPR-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H26F2N2O6S/c1-13(2)12-30-9-6-18(26)24-7-8-25-19(27)17(32-21(25)28)11-14-4-5-15(31-20(22)23)16(10-14)29-3/h4-5,10-11,13,20H,6-9,12H2,1-3H3,(H,24,26)/b17-11-.
What are the key properties of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide?
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide has a molecular weight of 472.51 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide is sourced from PubChem (CID 39391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).