7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide

C27H28F2N2O3S — CID 142245145

IUPAC7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
SMILESC=C1NC(=C)/C(=C/c2ccc(OC(C)(F)F)c(-c3cc(C(=O)N(C)C)cc4c3OCC4(C)C)c2)S1
InChIInChI=1S/C27H28F2N2O3S/c1-15-23(35-16(2)30-15)11-17-8-9-22(34-27(5,28)29)19(10-17)20-12-18(25(32)31(6)7)13-21-24(20)33-14-26(21,3)4/h8-13,30H,1-2,14H2,3-7H3/b23-11-
InChIKeyWQMRKNPMDVXMKC-KSEXSDGBSA-N
MW498.60 g/mol
LogP6.38
Rot. Bonds5

About 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide

7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide (PubChem CID 142245145) has the molecular formula C27H28F2N2O3S and a molecular weight of 498.60 g/mol. Its IUPAC name is 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
PubChem CID142245145
Molecular FormulaC27H28F2N2O3S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
SMILESC=C1NC(=C)/C(=C/c2ccc(OC(C)(F)F)c(-c3cc(C(=O)N(C)C)cc4c3OCC4(C)C)c2)S1
InChIInChI=1S/C27H28F2N2O3S/c1-15-23(35-16(2)30-15)11-17-8-9-22(34-27(5,28)29)19(10-17)20-12-18(25(32)31(6)7)13-21-24(20)33-14-26(21,3)4/h8-13,30H,1-2,14H2,3-7H3/b23-11-
InChIKeyWQMRKNPMDVXMKC-KSEXSDGBSA-N
XLogP6.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide with MolForge

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Related Compounds

7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
CID 86588865
methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 58824803
(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10217449
(5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10152437
3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
CID 18445409
(5Z)-5-[[3-[3,3-dimethyl-5-(1,2-oxazol-5-yl)-2H-1-benzofuran-7-yl]-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162579003
5-[[3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85071073
2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol
CID 18445374
4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
CID 66648552
(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
CID 89366919
5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86590247
5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72614970

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide (CID 142245145) is 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide is C=C1NC(=C)/C(=C/c2ccc(OC(C)(F)F)c(-c3cc(C(=O)N(C)C)cc4c3OCC4(C)C)c2)S1.
What is the InChIKey of 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The InChIKey is WQMRKNPMDVXMKC-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H28F2N2O3S/c1-15-23(35-16(2)30-15)11-17-8-9-22(34-27(5,28)29)19(10-17)20-12-18(25(32)31(6)7)13-21-24(20)33-14-26(21,3)4/h8-13,30H,1-2,14H2,3-7H3/b23-11-.
What are the key properties of 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 142245145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).