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Chemical ID: 6270949
Chemical ID:
6270949
Name [?]:
N-[6-bromo-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3-methoxy-naphthalene-2-carboxamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4cc3OC)Br
InChi [?]:
InChI=1/C22H19BrN2O3S/c1-27-10-9-25-18-8-7-16(23)13-20(18)29-22(25)24-21(26)17-11-14-5-3-4-6-15(14)12-19(17)28-2/h3-8,11-13H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,21,22,20,23,8,7,4,3,18,25,10,19,24,9,17,6,26,11,15,13,29,14,5,16,2,27,12/rA:29nCOCCNCCCCCCSCNCOCCCCCCCCCCOCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;s21;d22;s19s23;d24;d17s25;s26;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1093 |
Area: | 595.579 |
Solvation: | -4.7802 |
Coulombic: | -39.7711 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 471.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.64 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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