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Chemical ID: 6136004
Chemical ID:
6136004
Name [?]:
methyl 4-[[2-(3-chlorophenyl)imino-4-oxo-3-phenethyl-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)CCc4ccccc4
InChi [?]:
InChI=1/C27H24ClN3O4S/c1-35-26(34)19-10-12-21(13-11-19)29-25(33)23-17-24(32)31(15-14-18-6-3-2-4-7-18)27(36-23)30-22-9-5-8-20(28)16-22/h2-13,16,23H,14-15,17H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,23,32,36,24,22,6,10,7,9,30,29,26,15,31,5,25,8,21,14,16,12,3,19,27,11,20,18,17,13,4,2,28/E:(3,4)(6,7)(10,11)(12,13)/rA:36cCOCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s14s19;s18;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24ClN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.129 |
Area: | 749.544 |
Solvation: | -4.60963 |
Coulombic: | -63.7501 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 522.016 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.28 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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