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Chemical ID: 4360333

CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(c(c3)Cl)Cl

Chemical ID:

4360333

Name [?]:

N-[4-(3,4-dichlorophenyl)-5-propyl-thiazol-2-yl]-3-nitro-benzamide

SMILES [?]:

CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C19H15Cl2N3O3S/c1-2-4-16-17(11-7-8-14(20)15(21)10-11)22-19(28-16)23-18(25)12-5-3-6-13(9-12)24(26)27/h3,5-10H,2,4H2,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,14,3,13,15,22,23,17,26,21,12,16,24,25,4,5,10,7,28,27,6,9,18,11,19,20,8/E:(26,27)/CRV:24.5/rA:28nCCCCCNCSNCOCCCCCCN+OO-CCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅Cl₂N₃O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.74759
Area:	654.512
Solvation:	-8.6152
Coulombic:	-39.7043

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	436.312
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.51
LogP (Chemaxon):	6.3

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

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

Chemical Mix	Source	External ID	Descriptor	Value