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Chemical ID: 7029089

c1cc(c(c(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)Cl)Cl

Chemical ID:

7029089

Name [?]:

5-(4-chlorophenyl)-N-[5-[(2,6-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide

SMILES [?]:

c1cc(c(c(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)Cl)Cl

InChi [?]:

InChI=1/C21H13Cl3N2O2S/c22-13-6-4-12(5-7-13)18-8-9-19(28-18)20(27)26-21-25-11-14(29-21)10-15-16(23)2-1-3-17(15)24/h1-9,11H,10H2,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,27,24,26,19,18,8,10,22,25,9,4,3,5,20,17,15,12,28,29,7,11,14,16,21,13/E:(2,3)(4,5)(6,7)(16,17)(23,24)/rA:29nCCCCCCClCCCNCSNCOCCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₃Cl₃N₂O₂S
All Atoms:	42
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.663
Area:	667.084
Solvation:	-3.0141
Coulombic:	-38.8804

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	463.764
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.46
LogP (Chemaxon):	6.0

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