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Chemical ID: 7074210

CC1CC(CN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4cccc(c4)O)C

Chemical ID:

7074210

Name [?]:

3-[[4-[3-[(3,5-dimethyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]aminoiminomethyl]phenol

SMILES [?]:

CC1CC(CN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4cccc(c4)O)C

InChi [?]:

InChI=1/C23H26N4O3S2/c1-16-9-17(2)14-27(13-16)32(29,30)21-8-4-6-19(11-21)22-15-31-23(25-22)26-24-12-18-5-3-7-20(28)10-18/h3-8,10-12,15-17,28H,9,13-14H2,1-2H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,32,27,13,26,14,28,12,3,30,16,24,7,5,18,2,4,25,15,29,11,17,20,23,21,22,6,31,9,10,19,8/E:(1,2)(13,14)(16,17)(29,30)/CRV:32.6/rA:32cCCCCCNCSOOCCCCCCCCSCNNNCCCCCCCOC/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃S₂
All Atoms:	58
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	13.5172
Area:	712.285
Solvation:	-4.28989
Coulombic:	-41.1999

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	470.61
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.32
LogP (Chemaxon):	5.52

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

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Chemical Mix	Source	External ID	Descriptor	Value