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Chemical ID: 7074151

COc1ccc(cc1OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4

Chemical ID:

7074151

Name [?]:

4-(3-azepan-1-ylsulfonylphenyl)-N-[(3,4-dimethoxyphenyl)methyleneamino]thiazol-2-amine

SMILES [?]:

COc1ccc(cc1OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C24H28N4O4S2/c1-31-22-11-10-18(14-23(22)32-2)16-25-27-24-26-21(17-33-24)19-8-7-9-20(15-19)34(29,30)28-12-5-3-4-6-13-28/h7-11,14-17H,3-6,12-13H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,10,31,32,30,33,21,20,22,5,4,29,34,7,24,11,17,6,19,23,16,3,8,14,12,15,13,28,26,27,2,9,18,25/E:(3,4)(5,6)(12,13)(29,30)/CRV:34.6/rA:34nCOCCCCCCOCCNNCNCCSCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s25;s28;s29;s30;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₄S₂
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4585
Area:	732.619
Solvation:	-6.85699
Coulombic:	-37.8896

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.636
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.05
LogP (Chemaxon):	4.89

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