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Chemical ID: 7047502
Chemical ID:
7047502
Name [?]:
7-ethoxy-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCOc1ccc2cc(c(=O)oc2c1)C(=O)Nc3nc4c(s3)CC(CC4)C
InChi [?]:
InChI=1/C20H20N2O4S/c1-3-25-13-6-5-12-9-14(19(24)26-16(12)10-13)18(23)22-20-21-15-7-4-11(2)8-17(15)27-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,2,25,6,5,26,23,8,14,24,7,4,9,20,13,21,15,10,18,19,17,16,11,3,12,22/rA:27cCCOCCCCCCCOOCCCONCNCCSCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;s10;d7s12;d4s13;s9;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;s20s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.0635 |
Area: | 593.591 |
Solvation: | -5.77628 |
Coulombic: | -50.3205 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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