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Chemical ID: 6275809
Chemical ID:
6275809
Name [?]:
3,4-dimethyl-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
Cc1ccc(cc1C)C(=O)N=c2n(c3ccccc3s2)CC#C
InChi [?]:
InChI=1/C19H16N2OS/c1-4-11-21-16-7-5-6-8-17(16)23-19(21)20-18(22)15-10-9-13(2)14(3)12-15/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,8,22,16,17,15,18,3,4,21,6,2,7,5,14,19,9,12,11,13,10,20/rA:23nCCCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6357 |
Area: | 510.3 |
Solvation: | -2.12181 |
Coulombic: | -27.8295 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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