Chemical ID: 4176818

CC1=NN(C(=O)C1=CN(C)C)c2nc3ccccc3s2
Chemical ID:
4176818
Name [?]:
2-benzothiazol-2-yl-4-(dimethylaminomethylene)-5-methyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=CN(C)C)c2nc3ccccc3s2
InChi [?]:
InChI=1/C14H14N4OS/c1-9-10(8-17(2)3)13(19)18(16-9)14-15-11-6-4-5-7-12(11)20-14/h4-8H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,11,16,17,15,18,8,2,7,14,19,5,12,13,3,9,4,6,20/E:(2,3)/rA:20nCCNNCOCCNCCCNCCCCCCS/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;s9;s4;d12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14N4OS
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.30013
Area:466.397
Solvation:-2.3598
Coulombic:-29.1588
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:286.353
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.26
LogP (Chemaxon):3.19

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Descriptor Annotations

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