ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7074146

COc1ccc(cc1OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCC4

Chemical ID:

7074146

Name [?]:

N-[(3,4-dimethoxyphenyl)methyleneamino]-4-[3-(1-piperidylsulfonyl)phenyl]-thiazol-2-amine

SMILES [?]:

COc1ccc(cc1OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCC4

InChi [?]:

InChI=1/C23H26N4O4S2/c1-30-21-10-9-17(13-22(21)31-2)15-24-26-23-25-20(16-32-23)18-7-6-8-19(14-18)33(28,29)27-11-4-3-5-12-27/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,10,31,30,32,21,20,22,5,4,29,33,7,24,11,17,6,19,23,16,3,8,14,12,15,13,28,26,27,2,9,18,25/E:(4,5)(11,12)(28,29)/CRV:33.6/rA:33nCOCCCCCCOCCNNCNCCSCCCCCCSOONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s25;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₄S₂
All Atoms:	59
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1802
Area:	721.328
Solvation:	-6.85295
Coulombic:	-37.6915

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	486.609
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.69
LogP (Chemaxon):	4.49

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