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Chemical ID: 6277602
Chemical ID:
6277602
Name [?]:
methyl 2-[2-(4-oxochromen-3-yl)carbonyliminobenzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccccc2sc1=NC(=O)c3coc4ccccc4c3=O
InChi [?]:
InChI=1/C20H14N2O5S/c1-26-17(23)10-22-14-7-3-5-9-16(14)28-20(22)21-19(25)13-11-27-15-8-4-2-6-12(15)18(13)24/h2-9,11H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,9,23,10,25,8,22,11,5,19,26,18,7,21,12,3,27,16,14,15,6,4,28,17,2,20,13/rA:28nCOCOCNCCCCCCSCNCOCCOCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;d18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59355 |
Area: | 552.994 |
Solvation: | -5.2313 |
Coulombic: | -56.5134 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.13 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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