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Chemical ID: 4544701
Chemical ID:
4544701
Name [?]:
2-[[4-[(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]methyl]benzonitrile
SMILES [?]:
COc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4ccccc4
InChi [?]:
InChI=1/C25H18N2O4S/c1-30-22-13-17(11-12-21(22)31-16-19-8-6-5-7-18(19)15-26)14-23-24(28)27(25(29)32-23)20-9-3-2-4-10-20/h2-14H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,14,13,15,12,28,32,6,7,4,19,17,10,5,16,11,27,8,3,20,21,24,18,23,22,25,2,9,26/E:(3,4)(9,10)/rA:32nCOCCCCCCOCCCCCCCCNCCCONCOSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;t17;s5;w19;s20;d21;s21;s23;d24;s20s24;s23;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9133 |
Area: | 673.467 |
Solvation: | -5.92334 |
Coulombic: | -47.8274 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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