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Chemical ID: 6279911
Chemical ID:
6279911
Name [?]:
ethyl 2-[6-methylsulfonyl-2-(3-nitrobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)[N+](=O)[O-])S(=O)(=O)C
InChi [?]:
InChI=1/C19H17N3O7S2/c1-3-29-17(23)11-21-15-8-7-14(31(2,27)28)10-16(15)30-19(21)20-18(24)12-5-4-6-13(9-12)22(25)26/h4-10H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,21,20,22,10,9,24,12,6,19,23,11,8,13,4,17,15,16,7,25,5,18,26,27,29,30,3,14,28/E:(25,26)(27,28)/CRV:22.5,31.6/rA:31nCCOCOCNCCCCCCSCNCOCCCCCCN+OO-SOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s11;d28;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O7S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.82878 |
Area: | 644.59 |
Solvation: | -11.286 |
Coulombic: | -53.6588 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.26 |
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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