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Chemical ID: 5289118

COc1ccc(c(c1)OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

Chemical ID:

5289118

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4

InChi [?]:

InChI=1/C22H24N4O4S2/c1-29-18-9-8-17(21(13-18)30-2)14-23-25-22-24-20(15-31-22)16-6-5-7-19(12-16)32(27,28)26-10-3-4-11-26/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,10,30,31,21,20,22,5,4,29,32,24,8,11,17,19,6,3,23,16,7,14,12,15,13,28,26,27,2,9,18,25/E:(3,4)(10,11)(27,28)/CRV:32.6/rA:32nCOCCCCCCOCCNNCNCCSCCCCCCSOONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s25;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2052
Area:	707.422
Solvation:	-5.48038
Coulombic:	-38.2644

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	472.583
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.6
LogP (Chemaxon):	4.1

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