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Chemical ID: 4845269
Chemical ID:
4845269
Name [?]:
3-[5-[(3-bromo-4-methoxy-phenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)Br)OC)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C20H17BrN2O4S/c1-3-23-18(24)17(10-12-7-8-16(27-2)15(21)9-12)28-20(23)22-14-6-4-5-13(11-14)19(25)26/h4-11H,3H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,16,2,22,23,21,9,10,13,7,25,8,24,20,12,11,6,4,26,18,14,19,3,5,27,28,15,17/E:(25,26)/rA:28nCCNCOCCCCCCCCBrOCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.862 |
Area: | 597.204 |
Solvation: | -4.06814 |
Coulombic: | -59.6001 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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