Chemical ID: 6135543

c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)Br
Chemical ID:
6135543
Name [?]:
N-(4-bromophenyl)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C26H24BrN3O2S/c27-20-13-15-22(16-14-20)28-25(32)23-18-24(31)30(17-7-10-19-8-3-1-4-9-19)26(33-23)29-21-11-5-2-6-12-21/h1-6,8-9,11-16,23H,7,10,17-18H2,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,8,3,5,7,19,23,29,31,28,32,9,13,4,30,18,27,14,11,24,16,33,26,17,10,12,25,15/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:33cCCCCCCCCCNCOCCSCNCCCCCCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s14;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H24BrN3O2S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:14.0583
Area:711.529
Solvation:-3.72988
Coulombic:-44.8248
Bond Count [?]
All:36
Single:24
Double:12
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:522.458
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.88
LogP (Chemaxon):7.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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