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Chemical ID: 5308608
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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