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Chemical ID: 4825821
Chemical ID:
4825821
Name [?]:
N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Nc2ncc(s2)Cc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C20H18Cl2N2O4S/c1-26-16-8-12(9-17(27-2)18(16)28-3)19(25)24-20-23-10-14(29-20)7-11-6-13(21)4-5-15(11)22/h4-6,8-10H,7H2,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,10,25,26,23,21,4,6,18,22,5,24,19,27,3,7,8,13,16,29,28,17,15,14,2,11,9,20/E:(1,2)(8,9)(16,17)(26,27)/rA:29nCOCCCCCCOCOCCONCNCCSCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07457 |
Area: | 662.703 |
Solvation: | -7.49301 |
Coulombic: | -47.99 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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