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Chemical ID: 6284573
Chemical ID:
6284573
Name [?]:
ethyl 3-ethyl-2-(3-pentoxybenzoyl)imino-benzothiazole-6-carboxylate
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OCC)CC
InChi [?]:
InChI=1/C24H28N2O4S/c1-4-7-8-14-30-19-11-9-10-17(15-19)22(27)25-24-26(5-2)20-13-12-18(16-21(20)31-24)23(28)29-6-3/h9-13,15-16H,4-8,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,2,30,28,3,4,9,10,8,20,19,5,12,22,11,21,7,18,23,13,25,16,15,17,14,26,27,6,24/rA:31nCCCCCOCCCCCCCONCNCCCCCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;s25;s27;s28;s17;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0016 |
Area: | 703.969 |
Solvation: | -3.59762 |
Coulombic: | -52.973 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.46 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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