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Chemical ID: 7141048
Chemical ID:
7141048
Name [?]:
5-[(3-bromophenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3cccc(c3)Br)S2
InChi [?]:
InChI=1/C17H13BrN2O2S/c1-22-14-7-5-13(6-8-14)19-17-20-16(21)15(23-17)10-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,5,7,4,8,21,15,16,20,6,3,14,12,10,22,9,11,13,2,23/E:(5,6)(7,8)/rA:23nCOCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O2S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1857 |
Area: | 533.869 |
Solvation: | -3.16101 |
Coulombic: | -36.6617 |
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: | 3.8 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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