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Chemical ID: 6280099

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

Chemical ID:

6280099

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C20H18N4O7S2/c1-2-31-19(26)12-23-16-9-8-15(33(21,29)30)11-17(16)32-20(23)22-18(25)10-5-13-3-6-14(7-4-13)24(27)28/h3-11H,2,12H2,1H3,(H2,21,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,33,16,7,27,18,5,28,29,31,32,3,14,30/E:(3,4)(6,7)(27,28)(29,30)/CRV:24.5,33.6/rA:33nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-SOON/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:	C₂₀H₁₈N₄O₇S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.24795
Area:	669.89
Solvation:	-9.4993
Coulombic:	-69.8956

Bond Count [?]

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

Chemical Properties

Molecular Weight:	490.512
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.47
LogP (Chemaxon):	3.71

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value