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Chemical ID: 6243702
Chemical ID:
6243702
Name [?]:
N-(6-acetamido-3-ethyl-benzothiazol-2-ylidene)-5-bromo-thiophene-2-carboxamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3ccc(s3)Br)NC(=O)C
InChi [?]:
InChI=1/C16H14BrN3O2S2/c1-3-20-11-5-4-10(18-9(2)21)8-13(11)24-16(20)19-15(22)12-6-7-14(17)23-12/h4-8H,3H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,24,2,6,5,16,17,8,22,7,4,15,9,18,13,11,20,21,12,3,23,14,19,10/rA:24nCCNCCCCCCSCNCOCCCCSBrNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;d15;s16;d17;s15s18;s18;s7;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrN3O2S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0241 |
Area: | 554.636 |
Solvation: | -2.84179 |
Coulombic: | -43.424 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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