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Chemical ID: 4548169
Chemical ID:
4548169
Name [?]:
4-[3-allyl-5-(3-methylbenzothiazol-2-ylidene)-4-oxo-thiazolidin-2-ylidene]-5-methyl-2-phenyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=c2n(c(=O)c(=C3N(c4ccccc4S3)C)s2)CC=C)c5ccccc5
InChi [?]:
InChI=1/C24H20N4O2S2/c1-4-14-27-22(30)20(24-26(3)17-12-8-9-13-18(17)31-24)32-23(27)19-15(2)25-28(21(19)29)16-10-6-5-7-11-16/h4-13H,1,14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,22,25,30,29,31,17,18,28,32,16,19,24,2,27,15,20,7,12,5,10,8,13,3,14,9,4,6,11,21,23/E:(6,7)(10,11)/rA:32nCCNNCOCCNCOCCNCCCCCCSCSCCCCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s8s12;s9;s24;d25;s4;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N4O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6492 |
Area: | 648.737 |
Solvation: | -2.56921 |
Coulombic: | -43.2992 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 460.573 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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