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Chemical ID: 6272901

CCOCCn1c2ccc(cc2sc1=NC(=O)c3cccc4c3cccc4)[N+](=O)[O-]

Chemical ID:

6272901

Name [?]:

N-[3-(2-ethoxyethyl)-6-nitro-benzothiazol-2-ylidene]naphthalene-1-carboxamide

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)c3cccc4c3cccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H19N3O4S/c1-2-29-13-12-24-19-11-10-16(25(27)28)14-20(19)30-22(24)23-21(26)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14H,2,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,26,25,20,27,21,24,19,9,8,5,4,11,22,10,23,18,7,12,16,14,15,6,28,17,29,30,3,13/E:(27,28)/CRV:25.5/rA:30nCCOCCNCCCCCCSCNCOCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s10;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.52374
Area:	599.027
Solvation:	-8.45193
Coulombic:	-45.0839

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.47
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.11
LogP (Chemaxon):	5.76

Name Annotations

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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