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Chemical ID: 6177542
Chemical ID:
6177542
Name [?]:
N-(3-methylbenzothiazol-2-ylidene)-3-phenyl-prop-2-enamide
SMILES [?]:
Cn1c2ccccc2sc1=NC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C17H14N2OS/c1-19-14-9-5-6-10-15(14)21-17(19)18-16(20)12-11-13-7-3-2-4-8-13/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,5,6,17,21,4,7,15,14,16,3,8,12,10,11,2,13,9/E:(3,4)(7,8)/rA:21nCNCCCCCCSCNCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5443 |
Area: | 470.382 |
Solvation: | -2.21526 |
Coulombic: | -25.8916 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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