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Chemical ID: 4713167
Chemical ID:
4713167
Name [?]:
methyl 2-benzamido-3-[(2-benzamido-2-methoxycarbonyl-vinyl)thiocarbamoylamino]prop-2-enoate
SMILES [?]:
COC(=O)C(=CNC(=S)NC=C(C(=O)OC)NC(=O)c1ccccc1)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C23H22N4O6S/c1-32-21(30)17(26-19(28)15-9-5-3-6-10-15)13-24-23(34)25-14-18(22(31)33-2)27-20(29)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,26,28)(H,27,29)(H2,24,25,34)
InChi Info:
AuxInfo=1/1/N:1,16,32,23,31,33,22,24,30,34,21,25,6,11,29,20,5,12,27,18,3,13,8,7,10,26,17,28,19,4,14,2,15,9/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)(32,33)/gE:(1,2)/rA:34nCOCOCCNCSNCCCOOCNCOCCCCCCNCOCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s8;s10;w11;s12;d13;s13;s15;s12;s17;d18;s18;s20;d21;s22;d23;d20s24;s5;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O6S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7121 |
Area: | 750.54 |
Solvation: | -6.05139 |
Coulombic: | -107.217 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 2 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 482.51 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | 3.01 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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