Chemical ID: 4446585

COc1cc(ccc1OCC(=O)O)C=C2C(=O)NC(=Nc3cccc(c3)Br)S2
Chemical ID:
4446585
Name [?]:
2-[4-[[2-(3-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
COc1cc(ccc1OCC(=O)O)C=C2C(=O)NC(=Nc3cccc(c3)Br)S2
InChi [?]:
InChI=1/C19H15BrN2O5S/c1-26-15-7-11(5-6-14(15)27-10-17(23)24)8-16-18(25)22-19(28-16)21-13-4-2-3-12(20)9-13/h2-9H,10H2,1H3,(H,23,24)(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,23,24,22,6,7,4,14,26,10,5,25,21,8,3,15,11,16,19,27,20,18,12,13,17,2,9,28/E:(23,24)/rA:28nCOCCCCCCOCCOOCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrN2O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.91719
Area:630.27
Solvation:-6.83956
Coulombic:-68.8015
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:463.303
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.83
LogP (Chemaxon):3.57

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Descriptor Annotations

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