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Chemical ID: 6275290
Chemical ID:
6275290
Name [?]:
N-(3-allyl-6-ethoxy-benzothiazol-2-ylidene)-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCOc1ccc2c(c1)sc(=NC(=O)c3cc4ccccc4oc3=O)n2CC=C
InChi [?]:
InChI=1/C22H18N2O4S/c1-3-11-24-17-10-9-15(27-4-2)13-19(17)29-22(24)23-20(25)16-12-14-7-5-6-8-18(14)28-21(16)26/h3,5-10,12-13H,1,4,11H2,2H3
InChi Info:
AuxInfo=1/0/N:29,1,28,2,19,20,18,21,5,6,27,16,9,17,4,15,7,22,8,13,24,11,12,26,14,25,3,23,10/rA:29nCCOCCCCCCSCNCOCCCCCCCCOCONCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;d24;s7s11;s26;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6702 |
Area: | 618.708 |
Solvation: | -4.79756 |
Coulombic: | -50.7328 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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