Chemical ID: 6452877

CCc1ccccc1N=C2N(C(=O)C(=C3c4ccccc4NC3=O)S2)c5ccccc5CC
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

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Descriptor Annotations

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