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Chemical ID: 7027236

COc1cc(ccc1O)C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCOCC4

Chemical ID:

7027236

Name [?]:

2-methoxy-4-[[4-(4-morpholinosulfonylphenyl)thiazol-2-yl]aminoiminomethyl]phenol

SMILES [?]:

COc1cc(ccc1O)C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCOCC4

InChi [?]:

InChI=1/C21H22N4O5S2/c1-29-20-12-15(2-7-19(20)26)13-22-24-21-23-18(14-31-21)16-3-5-17(6-4-16)32(27,28)25-8-10-30-11-9-25/h2-7,12-14,26H,8-11H2,1H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,6,19,23,20,22,7,28,32,29,31,4,10,16,5,18,21,15,8,3,13,11,14,12,27,9,25,26,2,30,17,24/E:(3,4)(5,6)(8,9)(10,11)(27,28)/CRV:32.6/rA:32nCOCCCCCCOCNNCNCCSCCCCCCSOONCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;d24;s24;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₅S₂
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2772
Area:	698.344
Solvation:	-7.18144
Coulombic:	-54.5477

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.555
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.37
LogP (Chemaxon):	3.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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