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Chemical ID: 6271221
Chemical ID:
6271221
Name [?]:
N-[3-(2-methoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]benzamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)c3ccccc3)S(=O)(=O)C
InChi [?]:
InChI=1/C18H18N2O4S2/c1-24-11-10-20-15-9-8-14(26(2,22)23)12-16(15)25-18(20)19-17(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,20,19,21,18,22,8,7,4,3,10,17,9,6,11,15,13,14,5,16,24,25,2,12,23/E:(4,5)(6,7)(22,23)/CRV:26.6/rA:26nCOCCNCCCCCCSCNCOCCCCCCSOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s9;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67955 |
Area: | 567.666 |
Solvation: | -4.51211 |
Coulombic: | -35.3588 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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