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Chemical ID: 4544769
Chemical ID:
4544769
Name [?]:
5-[(4-isopropoxy-3-methoxy-phenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)OC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-13(2)27-17-10-5-14(11-18(17)26-4)12-19-20(24)23-21(28-19)22-15-6-8-16(25-3)9-7-15/h5-13H,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,27,12,7,21,25,22,24,6,9,13,2,8,20,23,5,10,14,15,18,19,17,16,26,11,4,28/E:(1,2)(6,7)(8,9)/rA:28nCCCOCCCCCCOCCCCONCNCCCCCCOCS/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.997 |
Area: | 621.771 |
Solvation: | -6.54728 |
Coulombic: | -49.4666 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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