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Chemical ID: 7210063
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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