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Chemical ID: 6164552
Chemical ID:
6164552
Name [?]:
[4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate
SMILES [?]:
c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4cccc(c4)Br)S2
InChi [?]:
InChI=1/C23H15BrN2O3S/c24-17-6-4-5-16(14-17)22(28)29-19-11-9-15(10-12-19)13-20-21(27)26-23(30-20)25-18-7-2-1-3-8-18/h1-14H,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,24,26,3,5,15,19,16,18,13,28,14,23,27,4,17,12,10,21,8,29,7,9,11,22,20,30/E:(2,3)(7,8)(9,10)(11,12)/rA:30nCCCCCCNCNCOCCCCCCCCOCOCCCCCCBrS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15BrN2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5727 |
Area: | 655.205 |
Solvation: | -2.80742 |
Coulombic: | -50.5443 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 479.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.39 |
LogP (Chemaxon): | 6.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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