ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7143353

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3cccc4c3cccc4)S2

Chemical ID:

7143353

Name [?]:

N-[4-[5-(1-naphthylmethylene)-4-oxo-thiazol-2-yl]aminophenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3cccc4c3cccc4)S2

InChi [?]:

InChI=1/C22H17N3O2S/c1-14(26)23-17-9-11-18(12-10-17)24-22-25-21(27)20(28-22)13-16-7-4-6-15-5-2-3-8-19(15)16/h2-13H,1H3,(H,23,26)(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,20,27,21,19,24,6,10,7,9,17,2,22,18,5,8,23,16,14,12,4,11,13,3,15,28/E:(9,10)(11,12)/rA:28nCCONCCCCCCNCNCOCCCCCCCCCCCCS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₂S
All Atoms:	45
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	11.7315
Area:	603.549
Solvation:	-3.35724
Coulombic:	-49.5713

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.45
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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