ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7074042

COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

Chemical ID:

7074042

Name [?]:

N-[(4-methoxyphenyl)methyleneamino]-4-(3-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine

SMILES [?]:

COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

InChi [?]:

InChI=1/C21H22N4O3S2/c1-28-18-9-7-16(8-10-18)14-22-24-21-23-20(15-29-21)17-5-4-6-19(13-17)30(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:1,28,29,19,18,20,5,7,4,8,27,30,22,9,15,6,17,3,21,14,12,10,13,11,26,24,25,2,16,23/E:(2,3)(7,8)(9,10)(11,12)(26,27)/CRV:30.6/rA:30nCOCCCCCCCNNCNCCSCCCCCCSOONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;d23;d23;s23;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₃S₂
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9441
Area:	669.603
Solvation:	-4.79597
Coulombic:	-31.2537

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.557
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.69
LogP (Chemaxon):	4.35

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