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Chemical ID: 6275989
Chemical ID:
6275989
Name [?]:
N-(6-chloro-3-prop-2-ynyl-benzothiazol-2-ylidene)naphthalene-1-carboxamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)c3cccc4c3cccc4)Cl
InChi [?]:
InChI=1/C21H13ClN2OS/c1-2-12-24-18-11-10-15(22)13-19(18)26-21(24)23-20(25)17-9-5-7-14-6-3-4-8-16(14)17/h1,3-11,13H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,24,23,18,25,19,22,17,7,6,3,9,20,8,21,16,5,10,14,12,26,13,4,15,11/rA:26nCCCNCCCCCCSCNCOCCCCCCCCCCCl/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13ClN2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5205 |
Area: | 546.125 |
Solvation: | -2.13266 |
Coulombic: | -29.0663 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.859 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.0 |
LogP (Chemaxon): | 6.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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