ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7074152

CC1CCCN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(c(c4)OC)OC

Chemical ID:

7074152

Name [?]:

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

SMILES [?]:

CC1CCCN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H28N4O4S2/c1-17-6-5-11-28(15-17)34(29,30)20-8-4-7-19(13-20)21-16-33-24(26-21)27-25-14-18-9-10-22(31-2)23(12-18)32-3/h4,7-10,12-14,16-17H,5-6,11,15H2,1-3H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,34,32,13,4,3,14,12,26,27,5,30,16,24,7,18,2,25,15,11,17,28,29,20,23,21,22,6,9,10,33,31,19,8/E:(29,30)/CRV:34.6/rA:34cCCCCCNCSOOCCCCCCCCSCNNNCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;s17d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₄S₂
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	11.7858
Area:	741.037
Solvation:	-6.74012
Coulombic:	-38.1382

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.636
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.99
LogP (Chemaxon):	4.89

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