ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6279967

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C

Chemical ID:

6279967

Name [?]:

ethyl 2-[6-methylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate

SMILES [?]:

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C

InChi [?]:

InChI=1/C21H19N3O7S2/c1-3-31-20(26)13-23-17-10-9-16(33(2,29)30)12-18(17)32-21(23)22-19(25)11-6-14-4-7-15(8-5-14)24(27)28/h4-12H,3,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,16,7,27,18,5,28,29,31,32,3,14,30/E:(4,5)(7,8)(27,28)(29,30)/CRV:24.5,33.6/rA:33nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-SOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s11;d30;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₇S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.99449
Area:	673.293
Solvation:	-9.83783
Coulombic:	-56.4996

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.524
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.53
LogP (Chemaxon):	3.85

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value