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Chemical ID: 6276515
Chemical ID:
6276515
Name [?]:
2-methoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
COc1ccccc1C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C
InChi [?]:
InChI=1/C19H16N2O4S2/c1-4-11-21-15-10-9-13(27(3,23)24)12-17(15)26-19(21)20-18(22)14-7-5-6-8-16(14)25-2/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,24,26,6,5,7,4,16,15,25,18,17,8,14,3,19,9,12,11,13,10,22,23,2,20,21/E:(23,24)/CRV:27.6/rA:27nCOCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;d21;d21;s21;s13;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41628 |
Area: | 573.286 |
Solvation: | -5.91587 |
Coulombic: | -33.9759 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.41 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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