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Chemical ID: 7140138
Chemical ID:
7140138
Name [?]:
2-(2,4-dimethoxyphenyl)imino-5-[(2,4-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)NC(=Nc3ccc(cc3OC)OC)S2
InChi [?]:
InChI=1/C20H20N2O5S/c1-24-13-6-5-12(16(10-13)26-3)9-18-19(23)22-20(28-18)21-15-8-7-14(25-2)11-17(15)27-4/h5-11H,1-4H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,10,25,5,4,20,19,11,8,22,6,3,21,18,7,23,12,13,16,17,15,14,2,26,9,24,28/rA:28nCOCCCCCCOCCCCONCNCCCCCCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;s21;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.32325 |
Area: | 613.027 |
Solvation: | -7.00242 |
Coulombic: | -56.2813 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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