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Chemical ID: 6271152

COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6271152

Name [?]:

N-[3-(2-methoxyethyl)-6-nitro-benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16N4O6S/c1-29-11-10-21-16-8-7-15(23(27)28)12-17(16)30-19(21)20-18(24)9-4-13-2-5-14(6-3-13)22(25)26/h2-9,12H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,24,18,21,23,8,7,17,4,3,10,19,22,9,6,11,15,13,14,5,25,28,16,26,27,29,30,2,12/E:(2,3)(5,6)(25,26)(27,28)/CRV:22.5,23.5/rA:30nCOCCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s9;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₄O₆S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	1.21291
Area:	597.139
Solvation:	-13.7156
Coulombic:	-55.0146

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.42
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.47
LogP (Chemaxon):	4.95

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

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

Chemical Mix	Source	External ID	Descriptor	Value