Chemical ID: 4831625

CN(C)c1ccc(cc1)C=C(C#N)c2nc3ccccc3s2
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

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Descriptor Annotations

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