Chemical ID: 4548169

CC1=NN(C(=O)C1=c2n(c(=O)c(=C3N(c4ccccc4S3)C)s2)CC=C)c5ccccc5
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

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Experimental Annotations

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Descriptor Annotations

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