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Chemical ID: 7140879
Chemical ID:
7140879
Name [?]:
methyl 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O5S/c1-25-14-8-9-15(16(11-14)26-2)21-20-22-18(23)17(28-20)10-12-4-6-13(7-5-12)19(24)27-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,27,19,23,20,22,4,5,17,8,18,21,3,6,7,16,14,24,12,11,13,15,25,2,9,26,28/E:(4,5)(6,7)/rA:28nCOCCCCCCOCNCNCOCCCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91992 |
Area: | 619.886 |
Solvation: | -5.57723 |
Coulombic: | -62.3805 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.86 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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