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Chemical ID: 5158537
Chemical ID:
5158537
Name [?]:
3-[5-methoxy-2-[(3-methylbenzothiazol-2-yl)methylene]benzothiazol-3-yl]propane-1-sulfonate
SMILES [?]:
C[n+]1c2ccccc2sc1C=C3N(c4cc(ccc4S3)OC)CCCS(=O)(=O)[O-]
InChi [?]:
InChI=1/C20H20N2O4S3/c1-21-15-6-3-4-7-17(15)27-19(21)13-20-22(10-5-11-29(23,24)25)16-12-14(26-2)8-9-18(16)28-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,6,24,4,7,17,18,23,25,15,11,16,3,14,8,19,10,12,2,13,27,28,29,21,9,20,26/E:(23,24,25)/CRV:21+1,25-1,29.6/rA:29nCN+CCCCCCSCCCNCCCCCCSOCCCCSOOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s16;s21;s13;s23;s24;s25;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.0334 |
Area: | 602.46 |
Solvation: | -50.0949 |
Coulombic: | 5.1568 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.582 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 0.38 |
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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