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Chemical ID: 6274327
Chemical ID:
6274327
Name [?]:
N-(3-allyl-6-bromo-benzothiazol-2-ylidene)-2,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)N=c2n(c3ccc(cc3s2)Br)CC=C
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-4-9-22-15-8-5-12(20)10-17(15)26-19(22)21-18(23)14-7-6-13(24-2)11-16(14)25-3/h4-8,10-11H,1,9H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,18,4,5,17,24,20,8,19,3,6,16,7,21,11,14,23,13,15,12,2,9,22/rA:26nCOCCCCCCOCCONCNCCCCCCSBrCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s15;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69049 |
Area: | 567.581 |
Solvation: | -4.49903 |
Coulombic: | -39.3699 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.32 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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