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Chemical ID: 6281410

COCCn1c2c(cccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5cccs5)F

Chemical ID:

6281410

Name [?]:

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

SMILES [?]:

COCCn1c2c(cccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5cccs5)F

InChi [?]:

InChI=1/C24H18FN3O2S2/c1-30-12-11-28-22-17(25)7-4-9-21(22)32-24(28)27-23(29)16-14-19(20-10-5-13-31-20)26-18-8-3-2-6-15(16)18/h2-10,13-14H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,25,9,29,23,8,26,10,28,4,3,30,18,22,17,7,21,19,27,11,6,15,13,32,20,14,5,16,2,31,12/rA:32nCOCCNCCCCCCSCNCOCCCNCCCCCCCCCCSF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s19;d27;s28;d29;s27s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈FN₃O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.847
Area:	626.524
Solvation:	-3.81609
Coulombic:	-44.4136

Bond Count [?]

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

Chemical Properties

Molecular Weight:	463.549
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.97
LogP (Chemaxon):	6.18

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