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Chemical ID: 6273948
Chemical ID:
6273948
Name [?]:
methyl 3-allyl-2-[3-(3-nitrophenyl)prop-2-enoylimino]benzothiazole-6-carboxylate
SMILES [?]:
COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CC=C
InChi [?]:
InChI=1/C21H17N3O5S/c1-3-11-23-17-9-8-15(20(26)29-2)13-18(17)30-21(23)22-19(25)10-7-14-5-4-6-16(12-14)24(27)28/h3-10,12-13H,1,11H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,20,19,21,17,6,7,16,28,23,10,18,5,22,8,9,14,3,12,13,27,24,15,4,25,26,2,11/E:(27,28)/CRV:24.5/rA:30nCOCOCCCCCCSCNCOCCCCCCCCN+OO-NCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s8s12;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94908 |
Area: | 642.331 |
Solvation: | -8.10919 |
Coulombic: | -57.608 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.44 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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