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Chemical ID: 7074232

CC1CN(CC(O1)C)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4c(cccc4Cl)F

Chemical ID:

7074232

Name [?]:

N-[(2-chloro-6-fluoro-phenyl)methyleneamino]-4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-thiazol-2-amine

SMILES [?]:

CC1CN(CC(O1)C)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4c(cccc4Cl)F

InChi [?]:

InChI=1/C22H22ClFN4O3S2/c1-14-11-28(12-15(2)31-14)33(29,30)17-6-3-5-16(9-17)21-13-32-22(26-21)27-25-10-18-19(23)7-4-8-20(18)24/h3-10,13-15H,11-12H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,8,14,29,15,13,30,28,17,25,3,5,19,2,6,16,12,26,31,27,18,21,32,33,24,22,23,4,10,11,7,20,9/E:(1,2)(11,12)(14,15)(29,30)/CRV:33.6/rA:33cCCCNCCOCSOOCCCCCCCCSCNNNCCCCCCCClF/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s19;s20;s18d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClFN₄O₃S₂
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	12.25
Area:	724.848
Solvation:	-5.87121
Coulombic:	-35.7064

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	509.018
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.57
LogP (Chemaxon):	5.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value