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Chemical ID: 6277119
Chemical ID:
6277119
Name [?]:
N-(6-fluoro-3-prop-2-ynyl-benzothiazol-2-ylidene)-3-phenylsulfanyl-propanamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)CCSc3ccccc3)F
InChi [?]:
InChI=1/C19H15FN2OS2/c1-2-11-22-16-9-8-14(20)13-17(16)25-19(22)21-18(23)10-12-24-15-6-4-3-5-7-15/h1,3-9,13H,10-12H2
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,20,24,7,6,16,3,17,9,8,19,5,10,14,12,25,13,4,15,18,11/E:(4,5)(6,7)/rA:25nCCCNCCCCCCSCNCOCCSCCCCCCF/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15FN2OS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4336 |
Area: | 561.01 |
Solvation: | -3.59166 |
Coulombic: | -29.4321 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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