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Chemical ID: 4831625
Chemical ID:
4831625
Name [?]:
2-benzothiazol-2-yl-3-(4-dimethylaminophenyl)-prop-2-enenitrile
SMILES [?]:
CN(C)c1ccc(cc1)C=C(C#N)c2nc3ccccc3s2
InChi [?]:
InChI=1/C18H15N3S/c1-21(2)15-9-7-13(8-10-15)11-14(12-19)18-20-16-5-3-4-6-17(16)22-18/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,17,20,6,8,5,9,10,12,7,11,4,16,21,14,13,15,2,22/E:(1,2)(7,8)(9,10)/rA:22nCNCCCCCCCCCCNCNCCCCCCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s15;s16;d17;s18;d19;d16s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9123 |
Area: | 515.257 |
Solvation: | -1.96913 |
Coulombic: | -18.0379 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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