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Chemical ID: 5560844
Chemical ID:
5560844
Name [?]:
2-(3-bromophenyl)imino-5-[(4-methoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3)Br)S2
InChi [?]:
InChI=1/C17H13BrN2O2S/c1-22-14-7-5-11(6-8-14)9-15-16(21)20-17(23-15)19-13-4-2-3-12(18)10-13/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,5,7,4,8,9,21,6,20,16,3,10,11,14,22,15,13,12,2,23/E:(5,6)(7,8)/rA:23nCOCCCCCCCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1891 |
Area: | 532.904 |
Solvation: | -3.13352 |
Coulombic: | -36.5724 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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