ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7027038

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)CCCN5CCOCC5

Chemical ID:

7027038

Name [?]:

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

SMILES [?]:

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)CCCN5CCOCC5

InChi [?]:

InChI=1/C26H32N4O3S2/c31-35(32,29-14-4-5-15-29)24-11-9-22(10-12-24)25-21-34-26(27-23-7-2-1-3-8-23)30(25)16-6-13-28-17-19-33-20-18-28/h1-3,7-12,21H,4-6,13-20H2

InChi Info:

AuxInfo=1/0/N:1,2,6,24,25,28,3,5,14,18,15,17,29,23,26,27,31,35,32,34,11,13,4,16,10,8,7,30,22,9,20,21,33,12,19/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(31,32)/CRV:35.6/rA:35nCCCCCCNCNCCSCCCCCCSOONCCCCCCCNCCOCC/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;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₄O₃S₂
All Atoms:	67
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7045
Area:	703.992
Solvation:	-4.89535
Coulombic:	-34.6715

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	512.689
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.16
LogP (Chemaxon):	4.27

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