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Chemical ID: 6278213
Chemical ID:
6278213
Name [?]:
methyl 2-[2-(4-butoxybenzoyl)imino-6-methylsulfonyl-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC(=O)OC
InChi [?]:
InChI=1/C22H24N2O6S2/c1-4-5-12-30-16-8-6-15(7-9-16)21(26)23-22-24(14-20(25)29-2)18-11-10-17(32(3,27)28)13-19(18)31-22/h6-11,13H,4-5,12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,27,2,3,8,10,7,11,19,18,4,21,28,9,6,20,17,22,29,12,15,14,16,30,13,25,26,31,5,23,24/E:(6,7)(8,9)(27,28)/CRV:32.6/rA:32nCCCCOCCCCCCCONCNCCCCCCSSOOCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;d24;s24;s16;s28;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O6S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9541 |
Area: | 694.795 |
Solvation: | -6.41576 |
Coulombic: | -51.5121 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 476.568 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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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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