Chemical ID: 4845269

CCN1C(=O)C(=Cc2ccc(c(c2)Br)OC)SC1=Nc3cccc(c3)C(=O)O
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

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Descriptor Annotations

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