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Chemical ID: 6272912

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccccc3I)[N+](=O)[O-]

Chemical ID:

6272912

Name [?]:

N-[3-(2-ethoxyethyl)-6-nitro-benzothiazol-2-ylidene]-2-iodo-benzamide

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccccc3I)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16IN3O4S/c1-2-26-10-9-21-15-8-7-12(22(24)25)11-16(15)27-18(21)20-17(23)13-5-3-4-6-14(13)19/h3-8,11H,2,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,21,19,22,9,8,5,4,11,10,18,23,7,12,16,14,24,15,6,25,17,26,27,3,13/E:(24,25)/CRV:22.5/rA:27nCCOCCNCCCCCCSCNCOCCCCCCIN+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;s10;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆IN₃O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.06761
Area:	573.883
Solvation:	-8.27946
Coulombic:	-43.4742

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	497.308
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.92
LogP (Chemaxon):	5.74

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