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Chemical ID: 4851869
Chemical ID:
4851869
Name [?]:
methyl 4-[2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2Cc3ccccc3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H22ClN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,6,10,31,33,7,9,30,34,14,22,23,5,32,8,29,15,12,16,3,19,35,11,21,18,13,17,4,2,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:35cCOCOCCCCCCNCOCCCONCSNCCCCCCCCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s15s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22ClN3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9003 |
Area: | 749.253 |
Solvation: | -4.83105 |
Coulombic: | -65.6315 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.989 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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