Chemical ID: 4843411

COC(=O)c1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2Cc3ccccc3)c4cccc(c4)Cl
Chemical ID:
4843411
Name [?]:
methyl 4-[2-[3-benzyl-1-(3-chlorophenyl)-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2Cc3ccccc3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C26H22ClN3O4S/c1-34-25(33)18-10-12-20(13-11-18)28-23(31)15-22-24(32)30(21-9-5-8-19(27)14-21)26(35)29(22)16-17-6-3-2-4-7-17/h2-14,22H,15-16H2,1H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,31,24,28,32,30,6,10,7,9,34,14,22,23,5,33,8,29,15,12,16,3,19,35,11,21,18,13,17,4,2,20/E:(3,4)(6,7)(10,11)(12,13)/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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H22ClN3O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:13.8659
Area:747.487
Solvation:-4.82131
Coulombic:-65.6812
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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