Chemical ID: 5750405

COc1cc(ccc1O)C=C2C(=NC(=Nc3ccc(cc3)Br)S2)O
Chemical ID:
5750405
Name [?]:
2-(4-bromophenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazol-4-ol
SMILES [?]:
COc1cc(ccc1O)C=C2C(=NC(=Nc3ccc(cc3)Br)S2)O
InChi [?]:
InChI=1/C17H13BrN2O3S/c1-23-14-8-10(2-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,6,18,20,17,21,7,4,10,5,19,16,8,3,11,12,14,22,15,13,9,24,2,23/E:(3,4)(5,6)/rA:24nCOCCCCCCOCCCNCNCCCCCCBrSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s11s14;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrN2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.45004
Area:548.681
Solvation:-4.26698
Coulombic:-54.2074
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:405.267
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.7
LogP (Chemaxon):5.3

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