Chemical ID: 7185196

CN(c1ccc(cc1)O)C2=NC(=O)C(=Cc3cc(ccc3OCC(=O)[O-])Br)S2
Chemical ID:
7185196
Name [?]:
2-[4-bromo-2-[[2-[(4-hydroxyphenyl)-methyl-amino]-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CN(c1ccc(cc1)O)C2=NC(=O)C(=Cc3cc(ccc3OCC(=O)[O-])Br)S2
InChi [?]:
InChI=1/C19H15BrN2O5S/c1-22(13-3-5-14(23)6-4-13)19-21-18(26)16(28-19)9-11-8-12(20)2-7-15(11)27-10-17(24)25/h2-9,23H,10H2,1H3,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,19,4,8,5,7,20,17,15,23,16,18,3,6,21,14,24,12,10,27,11,2,9,25,26,13,22,28/E:(3,4)(5,6)(24,25)/rA:28nCNCCCCCCOCNCOCCCCCCCCOCCOO-BrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s23;d24;s24;s18;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14BrN2O5S-
All Atoms:42
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-29.9889
Area:631.388
Solvation:-45.7735
Coulombic:-48.8121
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:462.295
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.13
LogP (Chemaxon):4.69

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Descriptor Annotations

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