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Chemical ID: 6271957
Chemical ID:
6271957
Name [?]:
N-[3-(2-ethoxyethyl)-6-methyl-benzothiazol-2-ylidene]-4-pentoxy-benzamide
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)C)CCOCC
InChi [?]:
InChI=1/C24H30N2O3S/c1-4-6-7-15-29-20-11-9-19(10-12-20)23(27)25-24-26(14-16-28-5-2)21-13-8-18(3)17-22(21)30-24/h8-13,17H,4-7,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,25,2,29,3,4,20,9,11,8,12,19,26,5,27,22,21,10,7,18,23,13,16,15,17,14,28,6,24/E:(9,10)(11,12)/rA:30nCCCCCOCCCCCCCONCNCCCCCCSCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s17;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2959 |
Area: | 683.202 |
Solvation: | -3.78412 |
Coulombic: | -42.2592 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.573 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.35 |
LogP (Chemaxon): | 6.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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