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Chemical ID: 4303312
Chemical ID:
4303312
Name [?]:
3-allyl-5-(3-ethylbenzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)-thiazolidin-4-one
SMILES [?]:
CCN1c2ccccc2SC1=c3c(=O)n(c(=C4C(=NN(C4=O)c5ccccc5)C)s3)CC=C
InChi [?]:
InChI=1/C25H22N4O2S2/c1-4-15-28-23(31)21(25-27(5-2)18-13-9-10-14-19(18)32-25)33-24(28)20-16(3)26-29(22(20)30)17-11-7-6-8-12-17/h4,6-14H,1,5,15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,29,32,2,26,25,27,6,7,24,28,5,8,31,18,23,4,9,17,12,21,13,16,11,19,3,15,20,22,14,10,30/E:(7,8)(11,12)/rA:33nCCNCCCCCCSCCCONCCCNNCOCCCCCCCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;w16;s17;d18;s19;s17s20;d21;s20;s23;d24;s25;d26;d23s27;s18;s12s16;s15;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N4O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8408 |
Area: | 662.557 |
Solvation: | -2.72309 |
Coulombic: | -43.15 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 474.6 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.11 |
LogP (Chemaxon): | 6.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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