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Chemical ID: 5770002
Chemical ID:
5770002
Name [?]:
3-benzyl-2-benzylimino-5-(3-pyridylmethylene)thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)CN=C2N(C(=O)C(=Cc3cccnc3)S2)Cc4ccccc4
InChi [?]:
InChI=1/C23H19N3OS/c27-22-21(14-20-12-7-13-24-15-20)28-23(25-16-18-8-3-1-4-9-18)26(22)17-19-10-5-2-6-11-19/h1-15H,16-17H2
InChi Info:
AuxInfo=1/0/N:1,26,2,6,25,27,17,3,5,24,28,16,18,14,20,7,22,4,23,15,13,11,9,19,8,10,12,21/E:(3,4)(5,6)(8,9)(10,11)/rA:28nCCCCCCCNCNCOCCCCCCNCSCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s9s13;s10;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.606 |
Area: | 594.419 |
Solvation: | -3.25448 |
Coulombic: | -31.672 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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