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Chemical ID: 7028926
Chemical ID:
7028926
Name [?]:
5-(3-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H14Cl2N2O2S/c22-15-6-4-13(5-7-15)10-17-12-24-21(28-17)25-20(26)19-9-8-18(27-19)14-2-1-3-16(23)11-14/h1-9,11-12H,10H2,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,27,24,26,9,10,21,4,18,22,3,25,5,19,8,11,13,16,28,7,17,15,14,12,20/E:(4,5)(6,7)/rA:28nCCCCCCClCCCCOCONCNCCSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4897 |
Area: | 665.207 |
Solvation: | -3.14049 |
Coulombic: | -38.6814 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.84 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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