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Chemical ID: 6136234
Chemical ID:
6136234
Name [?]:
ethyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)CCc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H29N3O6S/c1-5-34-24(31)17-7-9-18(10-8-17)27-25-28(22(29)15-21(35-25)23(30)26-2)13-12-16-6-11-19(32-3)20(14-16)33-4/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,23,35,33,2,27,7,11,8,10,28,25,24,31,17,26,6,9,29,30,18,15,20,4,13,22,12,14,16,21,5,34,32,3,19/E:(7,8)(9,10)/rA:35cCCOCOCCCCCCNCNCOCCSCONCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s13s18;s18;d20;s20;s22;s14;s24;s25;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5873 |
Area: | 734.756 |
Solvation: | -7.78164 |
Coulombic: | -75.6826 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 499.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.08 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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