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Chemical ID: 6135543
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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