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Chemical ID: 6153264
Chemical ID:
6153264
Name [?]:
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C21H22IN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,18,17,2,13,24,26,12,23,27,16,6,14,15,25,22,11,7,4,19,9,28,21,10,3,5,20,8/E:(6,7)(9,10)/rA:28cCCNCOCCSCNCCCCCCCCCONCCCCCCI/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22IN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6958 |
Area: | 638.673 |
Solvation: | -3.27106 |
Coulombic: | -42.3564 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 507.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.22 |
LogP (Chemaxon): | 6.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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