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Chemical ID: 6272604

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])Br

Chemical ID:

6272604

Name [?]:

N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C20H18BrN3O4S/c1-2-28-12-11-23-17-9-6-15(21)13-18(17)29-20(23)22-19(25)10-5-14-3-7-16(8-4-14)24(26)27/h3-10,13H,2,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,25,19,9,22,24,8,18,5,4,11,20,10,23,7,12,16,14,29,15,6,26,17,27,28,3,13/E:(3,4)(7,8)(26,27)/CRV:24.5/rA:29nCCOCCNCCCCCCSCNCOCCCCCCCCN+OO-Br/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈BrN₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.21062
Area:	618.834
Solvation:	-8.26023
Coulombic:	-45.1313

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	476.345
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.92
LogP (Chemaxon):	6.14

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