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Chemical ID: 5543470
Chemical ID:
5543470
Name [?]:
ethyl 4-[2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate
SMILES [?]:
CCN1C(=O)C(N(C1=S)Cc2ccc(c(c2)OC)OC)CC(=O)Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C25H29N3O6S/c1-5-27-23(30)19(14-22(29)26-18-10-8-17(9-11-18)24(31)34-6-2)28(25(27)35)15-16-7-12-20(32-3)21(13-16)33-4/h7-13,19H,5-6,14-15H2,1-4H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,35,20,18,2,34,12,27,29,26,30,13,16,21,10,11,28,25,6,14,15,22,4,31,8,24,3,7,23,5,32,19,17,33,9/E:(8,9)(10,11)/rA:35cCCNCOCNCSCCCCCCCOCOCCCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s3s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s6;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2853 |
Area: | 727.845 |
Solvation: | -6.91084 |
Coulombic: | -78.7374 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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