Chemical ID: 6276125

C#CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)Oc4ccccc4)Br
Chemical ID:
6276125
Name [?]:
N-(6-bromo-3-prop-2-ynyl-benzothiazol-2-ylidene)-4-phenoxy-benzamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)Oc4ccccc4)Br
InChi [?]:
InChI=1/C23H15BrN2O2S/c1-2-14-26-20-13-10-17(24)15-21(20)29-23(26)25-22(27)16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h1,3-13,15H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,26,25,27,24,28,17,21,7,18,20,6,3,9,16,8,23,19,5,10,14,12,29,13,4,15,22,11/E:(4,5)(6,7)(8,9)(11,12)/rA:29nCCCNCCCCCCSCNCOCCCCCCOCCCCCCBr/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s25;d26;d23s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H15BrN2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.1304
Area:613.495
Solvation:-3.20696
Coulombic:-35.6377
Bond Count [?]
All:32
Single:20
Double:11
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:463.347
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.39
LogP (Chemaxon):7.12

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Descriptor Annotations

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