Chemical ID: 5548687

COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OC)S2
Chemical ID:
5548687
Name [?]:
methyl 4-[4-oxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C21H20N2O6S/c1-26-15-9-12(10-16(27-2)18(15)28-3)11-17-19(24)23-21(30-17)22-14-7-5-13(6-8-14)20(25)29-4/h5-11H,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,29,22,24,21,25,4,6,13,5,23,20,3,7,14,8,15,26,18,19,17,16,27,2,11,9,28,30/E:(1,2)(5,6)(7,8)(9,10)(15,16)(26,27)/rA:30nCOCCCCCCOCOCCCCONCNCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O6S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:8.8102
Area:645.099
Solvation:-7.31728
Coulombic:-69.0688
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:2
Rigid Segments:8
Chemical Properties
Molecular Weight:428.459
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.37
LogP (Chemaxon):3.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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