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Chemical ID: 7003948
Chemical ID:
7003948
Name [?]:
2-[4-bromo-2-[[2-[(4-hydroxyphenyl)-methyl-amino]-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetic acid
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)
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:28nCNCCCCCCOCNCOCCCCCCCCOCCOOBrS/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: | C19H15BrN2O5S |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2856 |
Area: | 625.118 |
Solvation: | -5.34238 |
Coulombic: | -73.9476 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.303 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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