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Chemical ID: 6153252
Chemical ID:
6153252
Name [?]:
4-[[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H23N3O4S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(7-10-16)21(28)29)30-22(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,18,17,2,13,24,26,12,23,27,16,6,14,15,25,22,11,7,4,19,28,9,21,10,3,5,20,29,30,8/E:(6,7)(9,10)(28,29)/rA:30cCCNCOCCSCNCCCCCCCCCONCCCCCCCOO/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;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.862 |
Area: | 645.034 |
Solvation: | -4.26383 |
Coulombic: | -69.1718 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.502 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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