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Chemical ID: 6275381
Chemical ID:
6275381
Name [?]:
4-methoxy-N-(6-methyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
Cc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)OC)n2CC#C
InChi [?]:
InChI=1/C19H16N2O2S/c1-4-11-21-16-10-5-13(2)12-17(16)24-19(21)20-18(22)14-6-8-15(23-3)9-7-14/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:24,1,20,23,3,14,18,15,17,4,22,7,2,13,16,5,6,11,9,10,21,12,19,8/E:(6,7)(8,9)/rA:24nCCCCCCCSCNCOCCCCCCOCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s5s9;s21;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2671 |
Area: | 545.82 |
Solvation: | -3.37835 |
Coulombic: | -34.5511 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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