Chemical ID: 6453399

CCc1cccc2c1NC(=O)C2=C3C(=O)N(C(=Nc4cccc(c4)C)S3)c5cccc(c5)C
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

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Descriptor Annotations

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