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Chemical ID: 6265421
Chemical ID:
6265421
Name [?]:
4-ethoxy-N-(3-methyl-6-methylsulfonyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)C
InChi [?]:
InChI=1/C18H18N2O4S2/c1-4-24-13-7-5-12(6-8-13)17(21)19-18-20(2)15-10-9-14(26(3,22)23)11-16(15)25-18/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,2,6,8,5,9,17,16,19,7,4,18,15,20,10,13,12,14,11,23,24,3,21,22/E:(5,6)(7,8)(22,23)/CRV:26.6/rA:26nCCOCCCCCCCONCNCCCCCCSSOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;d22;d22;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0511 |
Area: | 587.31 |
Solvation: | -4.63164 |
Coulombic: | -33.4101 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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