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Chemical ID: 6278527
Chemical ID:
6278527
Name [?]:
methyl 2-[6-acetamido-2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylimino)benzothiazol-3-yl]acetate
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)OCCO4)n2CC(=O)OC
InChi [?]:
InChI=1/C21H19N3O6S/c1-12(25)22-14-4-5-15-18(10-14)31-21(24(15)11-19(26)28-2)23-20(27)13-3-6-16-17(9-13)30-8-7-29-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,31,17,6,7,18,24,23,21,10,27,2,16,5,8,19,20,9,28,14,12,4,13,26,3,29,15,30,25,22,11/rA:31nCCONCCCCCCSCNCOCCCCCCOCCONCCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s8s12;s26;s27;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O6S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1816 |
Area: | 655.771 |
Solvation: | -6.21264 |
Coulombic: | -76.2714 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.84 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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