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Chemical ID: 7074167

Cc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

Chemical ID:

7074167

Name [?]:

N-(p-tolylmethyleneamino)-4-(3-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine

SMILES [?]:

Cc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

InChi [?]:

InChI=1/C21H22N4O2S2/c1-16-7-9-17(10-8-16)14-22-24-21-23-20(15-28-21)18-5-4-6-19(13-18)29(26,27)25-11-2-3-12-25/h4-10,13-15H,2-3,11-12H2,1H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,27,28,18,17,19,3,7,4,6,26,29,21,8,14,2,5,16,20,13,11,9,12,10,25,23,24,15,22/E:(2,3)(7,8)(9,10)(11,12)(26,27)/CRV:29.6/rA:29nCCCCCCCCNNCNCCSCCCCCCSOONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;d22;d22;s22;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₂S₂
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9299
Area:	654.377
Solvation:	-3.42951
Coulombic:	-24.9118

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.557
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.21
LogP (Chemaxon):	5.07

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