Chemical ID: 6133512

COc1ccc(cc1)N2C(=O)C(N(C2=S)Cc3ccccc3)CC(=O)Nc4ccc(cc4)C(=O)OC
Chemical ID:
6133512
Name [?]:
methyl 4-[2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(N(C2=S)Cc3ccccc3)CC(=O)Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C27H25N3O5S/c1-34-22-14-12-21(13-15-22)30-25(32)23(29(27(30)36)17-18-6-4-3-5-7-18)16-24(31)28-20-10-8-19(9-11-20)26(33)35-2/h3-15,23H,16-17H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,36,20,19,21,18,22,29,31,28,32,5,7,4,8,23,16,17,30,27,6,3,12,24,10,33,14,26,13,9,25,11,34,2,35,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:36cCOCCCCCCNCOCNCSCCCCCCCCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s9s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s12;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.0272
Area:735.837
Solvation:-5.36876
Coulombic:-72.6974
Bond Count [?]
All:39
Single:26
Double:13
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:503.571
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.03
LogP (Chemaxon):4.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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