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Chemical ID: 6276616
Chemical ID:
6276616
Name [?]:
3-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-benzothiazol-2-ylidene)-prop-2-enamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)N
InChi [?]:
InChI=1/C19H14N4O5S2/c1-2-11-22-16-9-8-15(30(20,27)28)12-17(16)29-19(22)21-18(24)10-5-13-3-6-14(7-4-13)23(25)26/h1,3-10,12H,11H2,(H2,20,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,19,23,17,20,22,7,6,16,3,9,18,21,8,5,10,14,12,30,13,4,24,15,25,26,28,29,11,27/E:(3,4)(6,7)(25,26)(27,28)/CRV:23.5,30.6/rA:30nCCCNCCCCCCSCNCOCCCCCCCCN+OO-SOON/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s8;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N4O5S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.29179 |
Area: | 617.999 |
Solvation: | -9.1582 |
Coulombic: | -52.7833 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.47 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.61 |
LogP (Chemaxon): | 4.07 |
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
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