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Chemical ID: 6453399
Chemical ID:
6453399
Name [?]:
7-ethyl-3-[3-(m-tolyl)-2-(m-tolylimino)-4-oxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1cccc2c1NC(=O)C2=C3C(=O)N(C(=Nc4cccc(c4)C)S3)c5cccc(c5)C
InChi [?]:
InChI=1/C27H23N3O2S/c1-4-18-10-7-13-21-22(25(31)29-23(18)21)24-26(32)30(20-12-6-9-17(3)15-20)27(33-24)28-19-11-5-8-16(2)14-19/h5-15H,4H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,25,33,2,21,29,5,22,30,4,20,28,6,24,32,23,31,3,19,27,7,12,8,13,10,14,17,18,9,16,11,15,26/rA:33nCCCCCCCCNCOCCCONCNCCCCCCCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s7s10;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s13s17;s16;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.836 |
Area: | 615.193 |
Solvation: | -2.54384 |
Coulombic: | -46.893 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 453.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.23 |
LogP (Chemaxon): | 6.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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