Chemical ID: 7210063

CCC(=O)Oc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Cl)OC)OC)S2
Chemical ID:
7210063
Name [?]:
[4-[5-[(3-chloro-4,5-dimethoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminophenyl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Cl)OC)OC)S2
InChi [?]:
InChI=1/C21H19ClN2O5S/c1-4-18(25)29-14-7-5-13(6-8-14)23-21-24-20(26)17(30-21)11-12-9-15(22)19(28-3)16(10-12)27-2/h5-11H,4H2,1-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,27,2,8,10,7,11,24,20,18,19,9,6,23,21,17,3,22,15,13,25,12,14,4,16,28,26,5,30/E:(5,6)(7,8)/rA:30nCCCOOCCCCCCNCNCOCCCCCCCCClOCOCS/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s22;s26;s21;s28;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClN2O5S
All Atoms:49
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.7574
Area:661.939
Solvation:-5.79111
Coulombic:-60.4835
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:446.905
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.31
LogP (Chemaxon):4.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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