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Chemical ID: 4112147

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)Cc5cccnc5

Chemical ID:

4112147

Name [?]:

N-phenyl-3-(3-pyridylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-imine

SMILES [?]:

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)Cc5cccnc5

InChi [?]:

InChI=1/C25H24N4O2S2/c30-33(31,28-15-4-5-16-28)23-12-10-21(11-13-23)24-19-32-25(27-22-8-2-1-3-9-22)29(24)18-20-7-6-14-26-17-20/h1-3,6-14,17,19H,4-5,15-16,18H2

InChi Info:

AuxInfo=1/0/N:1,2,6,24,25,30,29,3,5,14,18,15,17,31,23,26,33,27,11,28,13,4,16,10,8,32,7,22,9,20,21,12,19/E:(2,3)(4,5)(8,9)(10,11)(12,13)(15,16)(30,31)/CRV:33.6/rA:33nCCCCCCNCNCCSCCCCCCSOONCCCCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;s22;s23;s24;s22s25;s9;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3975
Area:	653.238
Solvation:	-3.93349
Coulombic:	-26.5024

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	476.616
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.8
LogP (Chemaxon):	5.04

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