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Chemical ID: 6275532
Chemical ID:
6275532
Name [?]:
ethyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-benzothiazole-6-carboxylate
SMILES [?]:
CCOC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CC#C
InChi [?]:
InChI=1/C22H17N3O5S/c1-3-12-24-18-10-9-16(21(27)30-4-2)14-19(18)31-22(24)23-20(26)11-8-15-6-5-7-17(13-15)25(28)29/h1,5-11,13-14H,4,12H2,2H3
InChi Info:
AuxInfo=1/0/N:31,1,30,2,21,20,22,18,7,8,17,29,24,11,19,6,23,9,10,15,4,13,14,28,25,16,5,26,27,3,12/E:(28,29)/CRV:25.5/rA:31nCCOCOCCCCCCSCNCOCCCCCCCCN+OO-NCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s9s13;s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4851 |
Area: | 673.843 |
Solvation: | -8.36098 |
Coulombic: | -58.3335 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 435.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.33 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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