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Chemical ID: 6275883
Chemical ID:
6275883
Name [?]:
2-phenyl-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-acetamide
SMILES [?]:
C#CCn1c2ccccc2sc1=NC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C18H14N2OS/c1-2-12-20-15-10-6-7-11-16(15)22-18(20)19-17(21)13-14-8-4-3-5-9-14/h1,3-11H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,7,8,18,22,6,9,3,16,17,5,10,14,12,13,4,15,11/E:(4,5)(8,9)/rA:22nCCCNCCCCCCSCNCOCCCCCCC/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06668 |
Area: | 480.949 |
Solvation: | -2.95705 |
Coulombic: | -25.9809 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.93 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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