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Chemical ID: 6272598
Chemical ID:
6272598
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)Br
InChi [?]:
InChI=1/C21H17BrN2O4S/c1-2-27-10-9-24-16-8-7-14(22)12-18(16)29-21(24)23-19(25)15-11-13-5-3-4-6-17(13)28-20(15)26/h3-8,11-12H,2,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,23,21,24,9,8,5,4,19,11,20,10,18,7,25,12,16,27,14,29,15,6,17,28,3,26,13/rA:29nCCOCCNCCCCCCSCNCOCCCCCCCCOCOBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;s18s26;d27;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrN2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5456 |
Area: | 606.183 |
Solvation: | -4.60893 |
Coulombic: | -50.3402 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 473.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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