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Chemical ID: 4111652
Chemical ID:
4111652
Name [?]:
2-anilino-5-[[5-(4-chlorophenyl)-2-furyl]methylene]thiazol-4-one
SMILES [?]:
c1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)Cl)S2
InChi [?]:
InChI=1/C20H13ClN2O2S/c21-14-8-6-13(7-9-14)17-11-10-16(25-17)12-18-19(24)23-20(26-18)22-15-4-2-1-3-5-15/h1-12H,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,24,21,23,15,16,13,19,22,4,14,17,12,10,8,25,7,9,11,18,26/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCNCNCOCCCCCCOCCCCCCClS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13ClN2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2582 |
Area: | 581.913 |
Solvation: | -3.28959 |
Coulombic: | -36.7938 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.848 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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