2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane

C35H38ClF2N4O3PS — CID 143637607

IUPAC2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane
SMILESCC.CSc1ccc2c(c1)P(C)/C(=C\C=C\C=C(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1)N2CCCNC(=O)CCl
InChIInChI=1S/C33H32ClF2N4O3PS.C2H6/c1-44-29-20-26(45-2)16-17-28(29)40(19-5-18-37-30(41)21-34)31(44)7-4-3-6-27(32(42)38-24-12-8-22(35)9-13-24)33(43)39-25-14-10-23(36)11-15-25;1-2/h3-4,6-17,20H,5,18-19,21H2,1-2H3,(H,37,41)(H,38,42)(H,39,43);1-2H3/b4-3+,31-7-;
InChIKeyGAFZEJFUSDFBBI-WEFDEVDGSA-N
MW699.20 g/mol
LogP7.62
Rot. Bonds12

About 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane

2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane (PubChem CID 143637607) has the molecular formula C35H38ClF2N4O3PS and a molecular weight of 699.20 g/mol. Its IUPAC name is 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane.

Molecular Properties

Compound Name2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane
PubChem CID143637607
Molecular FormulaC35H38ClF2N4O3PS
Molecular Weight699.20 g/mol
Exact Mass698.21
IUPAC Name2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane
SMILESCC.CSc1ccc2c(c1)P(C)/C(=C\C=C\C=C(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1)N2CCCNC(=O)CCl
InChIInChI=1S/C33H32ClF2N4O3PS.C2H6/c1-44-29-20-26(45-2)16-17-28(29)40(19-5-18-37-30(41)21-34)31(44)7-4-3-6-27(32(42)38-24-12-8-22(35)9-13-24)33(43)39-25-14-10-23(36)11-15-25;1-2/h3-4,6-17,20H,5,18-19,21H2,1-2H3,(H,37,41)(H,38,42)(H,39,43);1-2H3/b4-3+,31-7-;
InChIKeyGAFZEJFUSDFBBI-WEFDEVDGSA-N
XLogP7.62
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
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2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
2-chloroacetyl chloride;2-chloro-N-(4-fluorophenyl)acetamide
CID 161093004
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
2-chloro-N-[4-(4-fluorophenyl)sulfonylphenyl]acetamide
CID 3410124
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
2-(4-fluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107318521
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane?
The IUPAC name of 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane (CID 143637607) is 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane.
What is the SMILES notation for 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane?
The canonical SMILES for 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane is CC.CSc1ccc2c(c1)P(C)/C(=C\C=C\C=C(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1)N2CCCNC(=O)CCl.
What is the InChIKey of 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane?
The InChIKey is GAFZEJFUSDFBBI-WEFDEVDGSA-N. The full InChI is InChI=1S/C33H32ClF2N4O3PS.C2H6/c1-44-29-20-26(45-2)16-17-28(29)40(19-5-18-37-30(41)21-34)31(44)7-4-3-6-27(32(42)38-24-12-8-22(35)9-13-24)33(43)39-25-14-10-23(36)11-15-25;1-2/h3-4,6-17,20H,5,18-19,21H2,1-2H3,(H,37,41)(H,38,42)(H,39,43);1-2H3/b4-3+,31-7-;.
What are the key properties of 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane?
2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane has a molecular weight of 699.20 g/mol, XLogP of 7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4Z)-4-[1-[3-[(2-chloroacetyl)amino]propyl]-3-methyl-5-methylsulfanyl-1,3-benzazaphosphol-2-ylidene]but-2-enylidene]-N,N'-bis(4-fluorophenyl)propanediamide;ethane is sourced from PubChem (CID 143637607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).