ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7143059

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccccc4Cl)S2

Chemical ID:

7143059

Name [?]:

N-[4-[5-[[5-(2-chlorophenyl)-2-furyl]methylene]-4-oxo-thiazol-2-yl]aminophenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccccc4Cl)S2

InChi [?]:

InChI=1/C22H16ClN3O3S/c1-13(27)24-14-6-8-15(9-7-14)25-22-26-21(28)20(30-22)12-16-10-11-19(29-16)17-4-2-3-5-18(17)23/h2-12H,1H3,(H,24,27)(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,25,26,24,27,6,10,7,9,19,20,17,2,5,8,18,23,28,21,16,14,12,29,4,11,13,3,15,22,30/E:(6,7)(8,9)/rA:30nCCONCCCCCCNCNCOCCCCCCOCCCCCCClS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s28;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆ClN₃O₃S
All Atoms:	46
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	11.0233
Area:	639.011
Solvation:	-4.95196
Coulombic:	-53.8033

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.46
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