Chemical ID: 6496577

c1cc(ccc1Cc2ccc(cc2)NC(=O)Nc3nccs3)NC(=O)Nc4nccs4
Chemical ID:
6496577
Name [?]:
3-thiazol-2-yl-1-[4-[[4-(thiazol-2-ylcarbamoylamino)phenyl]methyl]phenyl]-urea
SMILES [?]:
c1cc(ccc1Cc2ccc(cc2)NC(=O)Nc3nccs3)NC(=O)Nc4nccs4
InChi [?]:
InChI=1/C21H18N6O2S2/c28-18(26-20-22-9-11-30-20)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-19(29)27-21-23-10-12-31-21/h1-12H,13H2,(H2,22,24,26,28)(H2,23,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,5,9,13,2,4,10,12,29,20,30,21,7,6,8,3,11,24,15,27,18,28,19,23,14,26,17,25,16,31,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/gE:(1,2)/rA:31nCCCCCCCCCCCCCNCONCNCCSNCONCNCCS/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;s18s21;s3;s23;d24;s24;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N6O2S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.8529
Area:688.892
Solvation:-5.36936
Coulombic:-77.6715
Bond Count [?]
All:34
Single:22
Double:12
Rotors:10
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:450.539
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:1.63
LogP (Chemaxon):5.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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