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Chemical ID: 7074039

COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCOCC4

Chemical ID:

7074039

Name [?]:

N-[(4-methoxyphenyl)methyleneamino]-4-(3-morpholinosulfonylphenyl)-thiazol-2-amine

SMILES [?]:

COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCOCC4

InChi [?]:

InChI=1/C21H22N4O4S2/c1-28-18-7-5-16(6-8-18)14-22-24-21-23-20(15-30-21)17-3-2-4-19(13-17)31(26,27)25-9-11-29-12-10-25/h2-8,13-15H,9-12H2,1H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,5,7,4,8,27,31,28,30,22,9,15,6,17,3,21,14,12,10,13,11,26,24,25,2,29,16,23/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:31.6/rA:31nCOCCCCCCCNNCNCCSCCCCCCSOONCCOCC/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;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄S₂
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0985
Area:	679.737
Solvation:	-5.89488
Coulombic:	-39.2765

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.556
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.78
LogP (Chemaxon):	3.68

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