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Chemical ID: 6135077
Chemical ID:
6135077
Name [?]:
ethyl 4-[(4-oxo-3-phenethyl-2-phenylimino-1,3-thiazinan-6-yl)carbonylamino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccccc4
InChi [?]:
InChI=1/C28H27N3O4S/c1-2-35-27(34)21-13-15-23(16-14-21)29-26(33)24-19-25(32)31(18-17-20-9-5-3-6-10-20)28(36-24)30-22-11-7-4-8-12-22/h3-16,24H,2,17-19H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,2,34,25,33,35,24,26,32,36,23,27,7,11,8,10,30,29,16,31,6,22,9,15,17,13,4,20,12,21,19,18,14,5,3,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36cCCOCOCCCCCCNCOCCCONCNCCCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s15s20;s19;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1889 |
Area: | 746.373 |
Solvation: | -4.4704 |
Coulombic: | -64.1586 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.598 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.09 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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