Chemical ID: 5308608

c1cc(ccc1C#N)c2csc(n2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
Chemical ID:
5308608
Name [?]:
2-chloro-N-[4-(4-cyanophenyl)thiazol-2-yl]-5-nitro-benzamide
SMILES [?]:
c1cc(ccc1C#N)c2csc(n2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H9ClN4O3S/c18-14-6-5-12(22(24)25)7-13(14)16(23)21-17-20-15(9-26-17)11-3-1-10(8-19)2-4-11/h1-7,9H,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,20,21,18,7,10,6,3,19,17,22,9,15,12,23,8,13,14,24,16,25,26,11/E:(1,2)(3,4)(24,25)/CRV:22.5/rA:26nCCCCCCCNCCSCNNCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H9ClN4O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:5.59842
Area:594.615
Solvation:-9.26694
Coulombic:-40.1539
Bond Count [?]
All:28
Single:17
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:384.797
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.94
LogP (Chemaxon):4.73

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