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Chemical ID: 4446585
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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