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Chemical ID: 4261081
Chemical ID:
4261081
Name [?]:
5-[(4-bromophenyl)methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)Br)S2)c4ccccc4
InChi [?]:
InChI=1/C22H15BrN2OS/c23-17-13-11-16(12-14-17)15-20-21(26)25(19-9-5-2-6-10-19)22(27-20)24-18-7-3-1-4-8-18/h1-15H
InChi Info:
AuxInfo=1/0/N:1,25,2,6,24,26,3,5,23,27,15,19,16,18,13,14,17,4,22,12,10,8,20,7,9,11,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCNCNCOCCCCCCCCBrSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s9;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrN2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.399 |
Area: | 536.908 |
Solvation: | -2.02374 |
Coulombic: | -27.4955 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.337 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.6 |
LogP (Chemaxon): | 7.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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