N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide

C22H15F2N3O3S — CID 24508764

IUPACN-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C22H15F2N3O3S/c1-13(28)27(20-8-5-16(23)10-19(20)24)22-26-17(12-31-22)9-15(11-25)21(29)14-3-6-18(30-2)7-4-14/h3-10,12H,1-2H3/b15-9+
InChIKeyOCDZGGRHTGXVOZ-OQLLNIDSSA-N
MW439.44 g/mol
LogP4.90
Rot. Bonds6

About N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide

N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 24508764) has the molecular formula C22H15F2N3O3S and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID24508764
Molecular FormulaC22H15F2N3O3S
Molecular Weight439.44 g/mol
Exact Mass439.08
IUPAC NameN-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C22H15F2N3O3S/c1-13(28)27(20-8-5-16(23)10-19(20)24)22-26-17(12-31-22)9-15(11-25)21(29)14-3-6-18(30-2)7-4-14/h3-10,12H,1-2H3/b15-9+
InChIKeyOCDZGGRHTGXVOZ-OQLLNIDSSA-N
XLogP4.90
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508691
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 26465088
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 31578039
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
N-(2,4-difluorophenyl)-N-[4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 9059425
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 100753168
(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
CID 24508777
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8754466

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide (CID 24508764) is N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide is COc1ccc(C(=O)/C(C#N)=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is OCDZGGRHTGXVOZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H15F2N3O3S/c1-13(28)27(20-8-5-16(23)10-19(20)24)22-26-17(12-31-22)9-15(11-25)21(29)14-3-6-18(30-2)7-4-14/h3-10,12H,1-2H3/b15-9+.
What are the key properties of N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide?
N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 439.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 24508764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).