ChemDB: Chemical Search
Download
Chemical ID: 6452877
Chemical ID:
6452877
Name [?]:
3-[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]indolin-2-one
SMILES [?]:
CCc1ccccc1N=C2N(C(=O)C(=C3c4ccccc4NC3=O)S2)c5ccccc5CC
InChi [?]:
InChI=1/C27H23N3O2S/c1-3-17-11-5-8-14-20(17)29-27-30(22-16-10-6-12-18(22)4-2)26(32)24(33-27)23-19-13-7-9-15-21(19)28-25(23)31/h5-16H,3-4H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,33,2,32,5,29,18,6,19,28,4,30,17,7,20,27,3,31,16,8,21,26,15,14,23,12,10,22,9,11,24,13,25/rA:33nCCCCCCCCNCNCOCCCCCCCCNCOSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s10s14;s11;s26;d27;s28;d29;d26s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1729 |
Area: | 588.486 |
Solvation: | -2.53927 |
Coulombic: | -47.6482 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 453.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.05 |
LogP (Chemaxon): | 6.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|