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Chemical ID: 6135602
Chemical ID:
6135602
Name [?]:
N-(3-chloro-4-methyl-phenyl)-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C26H23ClFN3O3S/c1-16-3-8-20(13-22(16)27)29-25(33)23-14-24(32)31(15-17-4-6-18(28)7-5-17)26(35-23)30-19-9-11-21(34-2)12-10-19/h3-13,23H,14-15H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,26,3,30,34,31,33,4,20,24,21,23,6,13,28,2,29,32,19,5,22,7,12,14,10,17,8,35,9,18,16,15,11,25,27/E:(4,5)(6,7)(9,10)(11,12)/rA:35cCCCCCCCClNCOCCCONCNCCCCCCOCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s12s17;s16;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClFN3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1727 |
Area: | 716.374 |
Solvation: | -5.73664 |
Coulombic: | -53.8849 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 511.996 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.49 |
LogP (Chemaxon): | 6.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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