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Chemical ID: 7530886
Chemical ID:
7530886
Name [?]:
5-bromo-N-(6-methoxybenzothiazol-2-yl)-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cc(ccc2oc1C(=O)Nc3nc4ccc(cc4s3)OC)Br
InChi [?]:
InChI=1/C18H13BrN2O3S/c1-9-12-7-10(19)3-6-14(12)24-16(9)17(22)21-18-20-13-5-4-11(23-2)8-15(13)25-18/h3-8H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,24,6,18,17,7,4,20,2,5,19,3,16,8,21,10,11,14,25,15,13,12,23,9,22/rA:25nCCCCCCCCOCCONCNCCCCCCSOCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrN2O3S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.4591 |
Area: | 561.159 |
Solvation: | -3.5699 |
Coulombic: | -43.7444 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.82 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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