Chemical ID: 6279911

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)[N+](=O)[O-])S(=O)(=O)C
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

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Experimental Annotations

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Descriptor Annotations

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