(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide

C21H28FN3OS — CID 142809938

IUPAC(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
SMILESC/C=C\C(=N/C(SC)=C(/C)CC)\C(NC)=C(\C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3OS/c1-7-9-17(25-21(27-6)14(3)8-2)19(23-4)18(20(26)24-5)15-10-12-16(22)13-11-15/h7,9-13,23H,8H2,1-6H3,(H,24,26)/b9-7-,19-18-,21-14+,25-17+
InChIKeyRZTFJWPEAFUVSZ-KSWGYWATSA-N
MW389.54 g/mol
LogP4.52
Rot. Bonds8

About (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide

(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide (PubChem CID 142809938) has the molecular formula C21H28FN3OS and a molecular weight of 389.54 g/mol. Its IUPAC name is (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide.

Molecular Properties

Compound Name(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
PubChem CID142809938
Molecular FormulaC21H28FN3OS
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
SMILESC/C=C\C(=N/C(SC)=C(/C)CC)\C(NC)=C(\C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3OS/c1-7-9-17(25-21(27-6)14(3)8-2)19(23-4)18(20(26)24-5)15-10-12-16(22)13-11-15/h7,9-13,23H,8H2,1-6H3,(H,24,26)/b9-7-,19-18-,21-14+,25-17+
InChIKeyRZTFJWPEAFUVSZ-KSWGYWATSA-N
XLogP4.52
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide with MolForge

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Related Compounds

8-ethyl-4-(2-fluorophenyl)-2-methylsulfanyl-6H-1,6-naphthyridin-7-one
CID 91454078
4-(2-fluorophenyl)-8-methyl-2-methylsulfanyl-6H-1,6-naphthyridin-7-one
CID 91517834
(Z)-2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N,3-dimethylpent-2-enamide
CID 123544930
2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223414
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223448
4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
CID 142809925
4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
CID 142809935
(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
CID 142809941
(Z)-3-amino-N-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enamide
CID 143093080

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide?
The IUPAC name of (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide (CID 142809938) is (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide.
What is the SMILES notation for (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide?
The canonical SMILES for (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide is C/C=C\C(=N/C(SC)=C(/C)CC)\C(NC)=C(\C(=O)NC)c1ccc(F)cc1.
What is the InChIKey of (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide?
The InChIKey is RZTFJWPEAFUVSZ-KSWGYWATSA-N. The full InChI is InChI=1S/C21H28FN3OS/c1-7-9-17(25-21(27-6)14(3)8-2)19(23-4)18(20(26)24-5)15-10-12-16(22)13-11-15/h7,9-13,23H,8H2,1-6H3,(H,24,26)/b9-7-,19-18-,21-14+,25-17+.
What are the key properties of (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide?
(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide has a molecular weight of 389.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide is sourced from PubChem (CID 142809938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).