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Chemical ID: 6271278
Chemical ID:
6271278
Name [?]:
N-[3-(2-methoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-2-oxo-chromene-3-carboxamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)S(=O)(=O)C
InChi [?]:
InChI=1/C21H18N2O6S2/c1-28-10-9-23-16-8-7-14(31(2,26)27)12-18(16)30-21(23)22-19(24)15-11-13-5-3-4-6-17(13)29-20(15)25/h3-8,11-12H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,21,22,20,23,8,7,4,3,18,10,19,9,17,6,24,11,15,26,13,14,5,16,27,29,30,2,25,12,28/E:(26,27)/CRV:31.6/rA:31nCOCCNCCCCCCSCNCOCCCCCCCCOCOSOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;d17;s18;s19;d20;s21;d22;d19s23;s24;s17s25;d26;s9;d28;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O6S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15605 |
Area: | 630.133 |
Solvation: | -6.59728 |
Coulombic: | -51.0154 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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