Chemical ID: 7209923

COc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
Chemical ID:
7209923
Name [?]:
4-[5-[(4-allyloxy-3-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
InChi [?]:
InChI=1/C21H18N2O5S/c1-3-10-28-16-9-4-13(11-17(16)27-2)12-18-19(24)23-21(29-18)22-15-7-5-14(6-8-15)20(25)26/h3-9,11-12H,1,10H2,2H3,(H,25,26)(H,22,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:12,1,11,6,22,24,21,25,7,10,4,13,5,23,20,8,3,14,15,26,18,19,17,16,27,28,2,9,29/E:(5,6)(7,8)(25,26)/rA:29nCOCCCCCCOCCCCCCONCNCCCCCCCOO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17N2O5S-
All Atoms:46
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-30.0409
Area:635.372
Solvation:-45.9252
Coulombic:-45.9414
Bond Count [?]
All:31
Single:20
Double:11
Rotors:7
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:409.436
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.4
LogP (Chemaxon):3.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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