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Chemical ID: 6433516
Chemical ID:
6433516
Name [?]:
3-allyl-5-[(3-bromo-4,5-dimethoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)Br)C=C2C(=O)N(C(=Nc3ccccc3)S2)CC=C
InChi [?]:
InChI=1/C21H19BrN2O3S/c1-4-10-24-20(25)18(28-21(24)23-15-8-6-5-7-9-15)13-14-11-16(22)19(27-3)17(12-14)26-2/h4-9,11-13H,1,10H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,10,27,22,21,23,20,24,26,6,4,12,5,19,7,3,13,8,14,17,11,18,16,15,2,9,25/E:(6,7)(8,9)/rA:28nCOCCCCCCOCBrCCCONCNCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;s16;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99706 |
Area: | 591.434 |
Solvation: | -4.78878 |
Coulombic: | -41.594 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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