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Chemical ID: 6270219

Cc1ccc2c(c1)sc(=NC(=O)c3cc(nc4c3cccc4)c5cccs5)n2CCOC

Chemical ID:

6270219

Name [?]:

N-[3-(2-methoxyethyl)-6-methyl-benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxamide

SMILES [?]:

Cc1ccc2c(c1)sc(=NC(=O)c3cc(nc4c3cccc4)c5cccs5)n2CCOC

InChi [?]:

InChI=1/C25H21N3O2S2/c1-16-9-10-21-23(14-16)32-25(28(21)11-12-30-2)27-24(29)18-15-20(22-8-5-13-31-22)26-19-7-4-3-6-17(18)19/h3-10,13-15H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,20,21,25,19,22,24,3,4,29,30,26,7,14,2,18,13,17,15,5,23,6,11,9,16,10,28,12,31,27,8/rA:32nCCCCCCCSCNCOCCCNCCCCCCCCCCSNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s15;d23;s24;d25;s23s26;s5s9;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5287
Area:	673.6
Solvation:	-3.31129
Coulombic:	-40.6503

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.585
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.25
LogP (Chemaxon):	6.51

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

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Chemical Mix	Source	External ID	Descriptor	Value