ChemDB: Chemical Search
Download
Chemical ID: 4085753
Chemical ID:
4085753
Name [?]:
3-[3-(4-methoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]indolin-2-one
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=C3c4ccccc4NC3=O)SC2=S
InChi [?]:
InChI=1/C18H12N2O3S2/c1-23-11-8-6-10(7-9-11)20-17(22)15(25-18(20)24)14-12-4-2-3-5-13(12)19-16(14)21/h2-9H,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,5,7,4,8,6,3,14,19,13,12,21,10,24,20,9,22,11,2,25,23/E:(6,7)(8,9)/rA:25nCOCCCCCCNCOCCCCCCCCNCOSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s13s20;d21;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N2O3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93716 |
Area: | 535.336 |
Solvation: | -3.44624 |
Coulombic: | -46.6928 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 368.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.18 |
LogP (Chemaxon): | 3.11 |
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 |
---|