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Chemical ID: 6270813

COCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])Cl

Chemical ID:

6270813

Name [?]:

2-chloro-N-[6-chloro-3-(2-methoxyethyl)benzothiazol-2-ylidene]-5-nitro-benzamide

SMILES [?]:

COCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C17H13Cl2N3O4S/c1-26-7-6-21-14-5-2-10(18)8-15(14)27-17(21)20-16(23)12-9-11(22(24)25)3-4-13(12)19/h2-5,8-9H,6-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,8,20,21,7,4,3,10,18,9,19,17,22,6,11,15,13,27,23,14,5,24,16,25,26,2,12/E:(24,25)/CRV:22.5/rA:27nCOCCNCCCCCCSCNCOCCCCCCClN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;d24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃Cl₂N₃O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.72671
Area:	582.263
Solvation:	-8.82987
Coulombic:	-42.0934

Bond Count [?]

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

Chemical Properties

Molecular Weight:	426.274
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.67
LogP (Chemaxon):	5.45

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