Chemical ID: 6243702

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(s3)Br)NC(=O)C
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

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Descriptor Annotations

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