ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7143019

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)Cl)S2

Chemical ID:

7143019

Name [?]:

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

SMILES [?]:

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)Cl)S2

InChi [?]:

InChI=1/C25H20ClN3O3S/c1-16(30)27-20-8-10-21(11-9-20)28-25-29-24(31)23(33-25)14-17-4-12-22(13-5-17)32-15-18-2-6-19(26)7-3-18/h2-14H,15H2,1H3,(H,27,30)(H,28,29,31)

InChi Info:

AuxInfo=1/1/N:1,27,31,19,23,28,30,6,10,7,9,20,22,17,25,2,18,26,29,5,8,21,16,14,12,32,4,11,13,3,15,24,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33nCCONCCCCCCNCNCOCCCCCCCCOCCCCCCCClS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s29;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀ClN₃O₃S
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	13.4267
Area:	730.496
Solvation:	-4.83574
Coulombic:	-57.2119

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.43
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