Chemical ID: 7209938

COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
Chemical ID:
7209938
Name [?]:
4-[5-[[4-(cyanomethoxy)-3-methoxy-phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
InChi [?]:
InChI=1/C20H15N3O5S/c1-27-16-10-12(2-7-15(16)28-9-8-21)11-17-18(24)23-20(29-17)22-14-5-3-13(4-6-14)19(25)26/h2-7,10-11H,9H2,1H3,(H,25,26)(H,22,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,22,24,21,25,7,11,10,4,13,5,23,20,8,3,14,15,26,18,12,19,17,16,27,28,2,9,29/E:(3,4)(5,6)(25,26)/rA:29nCOCCCCCCOCCNCCCONCNCCCCCCCOO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14N3O5S-
All Atoms:43
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-30.556
Area:633.283
Solvation:-46.3881
Coulombic:-47.0984
Bond Count [?]
All:31
Single:20
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:408.408
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.28
LogP (Chemaxon):3.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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