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Chemical ID: 4468106

CCn1c(nnc1SCC(=O)N2c3ccccc3Sc4c2cccc4)C(C)Oc5ccccc5

Chemical ID:

4468106

Name [?]:

2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-yl-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2c3ccccc3Sc4c2cccc4)C(C)Oc5ccccc5

InChi [?]:

InChI=1/C26H24N4O2S2/c1-3-29-25(18(2)32-19-11-5-4-6-12-19)27-28-26(29)33-17-24(31)30-20-13-7-9-15-22(20)34-23-16-10-8-14-21(23)30/h4-16,18H,3,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,2,32,31,33,15,23,16,24,30,34,14,22,17,25,9,26,29,13,21,18,20,10,4,7,5,6,3,12,11,28,8,19/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)/rA:34cCCNCNNCSCCONCCCCCCSCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;s22;d23;d20s24;s4;s26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₂S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6902
Area:	701.087
Solvation:	-3.83699
Coulombic:	-39.5886

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.627
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.04
LogP (Chemaxon):	5.58

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

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

Chemical Mix	Source	External ID	Descriptor	Value