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Chemical ID: 6136170
Chemical ID:
6136170
Name [?]:
ethyl 4-[[6-(ethylcarbamoyl)-4-oxo-3-phenethyl-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(=O)OCC)S1)CCc3ccccc3
InChi [?]:
InChI=1/C24H27N3O4S/c1-3-25-22(29)20-16-21(28)27(15-14-17-8-6-5-7-9-17)24(32-20)26-19-12-10-18(11-13-19)23(30)31-4-2/h5-13,20H,3-4,14-16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,23,2,22,30,29,31,28,32,15,17,14,18,26,25,7,27,16,13,6,8,4,19,11,3,12,10,9,5,20,21,24/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCNCOCCCONCNCCCCCCCOOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s6s11;s10;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8568 |
Area: | 684.402 |
Solvation: | -4.25328 |
Coulombic: | -63.4618 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.98 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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