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Chemical ID: 6276422
Chemical ID:
6276422
Name [?]:
4-methyl-N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C
InChi [?]:
InChI=1/C19H16N2O3S2/c1-4-11-21-16-10-9-15(26(3,23)24)12-17(16)25-19(21)20-18(22)14-7-5-13(2)6-8-14/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,23,25,3,7,4,6,15,14,24,17,2,5,16,13,18,8,11,10,12,9,21,22,19,20/E:(5,6)(7,8)(23,24)/CRV:26.6/rA:26nCCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;d20;d20;s20;s12;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2747 |
Area: | 570.394 |
Solvation: | -3.98517 |
Coulombic: | -28.504 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.13 |
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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