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Chemical ID: 6272334
Chemical ID:
6272334
Name [?]:
N-[3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCOCCn1c2ccccc2sc1=NC(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C21H18N2O4S/c1-2-26-12-11-23-16-8-4-6-10-18(16)28-21(23)22-19(24)15-13-14-7-3-5-9-17(14)27-20(15)25/h3-10,13H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,9,23,10,21,8,24,11,5,4,19,20,18,7,25,12,16,27,14,15,6,17,28,3,26,13/rA:28nCCOCCNCCCCCCSCNCOCCCCCCCCOCO/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7642 |
Area: | 575.058 |
Solvation: | -4.61227 |
Coulombic: | -50.8109 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.75 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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