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Chemical ID: 7140499
Chemical ID:
7140499
Name [?]:
5-[[5-(3-chlorophenyl)-2-furyl]methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4cccc(c4)Cl)S2
InChi [?]:
InChI=1/C21H15ClN2O3S/c1-26-16-7-5-15(6-8-16)23-21-24-20(25)19(28-21)12-17-9-10-18(27-17)13-3-2-4-14(22)11-13/h2-12H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,5,7,4,8,17,18,26,15,21,25,6,3,16,19,14,12,10,27,9,11,13,2,20,28/E:(5,6)(7,8)/rA:28nCOCCCCCCNCNCOCCCCCCOCCCCCCClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClN2O3S |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5995 |
Area: | 610.12 |
Solvation: | -4.65352 |
Coulombic: | -42.2772 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.874 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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