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Chemical ID: 6264633
Chemical ID:
6264633
Name [?]:
4-bromo-N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-benzamide
SMILES [?]:
COc1ccc(c(c1)c2csc(n2)NC(=O)c3ccc(cc3)Br)OC
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-23-13-7-8-16(24-2)14(9-13)15-10-25-18(20-15)21-17(22)11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,18,22,19,21,4,5,8,10,17,20,3,7,9,6,15,12,23,13,14,16,2,24,11/E:(3,4)(5,6)/rA:25nCOCCCCCCCCSCNNCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09776 |
Area: | 572.706 |
Solvation: | -5.21989 |
Coulombic: | -41.1755 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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