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Chemical ID: 6136148
Chemical ID:
6136148
Name [?]:
2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H21Cl2N3O3S/c1-33-21-11-9-19(10-12-21)28-24(32)22-14-23(31)30(15-16-5-7-17(26)8-6-16)25(34-22)29-20-4-2-3-18(27)13-20/h2-13,22H,14-15H2,1H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,29,33,30,32,5,7,4,8,24,13,27,28,31,23,6,19,3,12,14,10,17,34,25,9,18,16,15,11,2,26/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s12s17;s16;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21Cl2N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2866 |
Area: | 727.442 |
Solvation: | -4.89943 |
Coulombic: | -51.0803 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 514.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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