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Chemical ID: 6575385

c1ccc(cc1)c2ccc(cc2)c3csc(n3)Cc4nnc5n4CCCCC5

Chemical ID:

6575385

Name [?]:

8-[[4-(4-phenylphenyl)thiazol-2-yl]methyl]-7,9,10-triazabicyclo[5.3.0]deca-8,10-diene

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)c3csc(n3)Cc4nnc5n4CCCCC5

InChi [?]:

InChI=1/C23H22N4S/c1-3-7-17(8-4-1)18-10-12-19(13-11-18)20-16-28-23(24-20)15-22-26-25-21-9-5-2-6-14-27(21)22/h1,3-4,7-8,10-13,16H,2,5-6,9,14-15H2

InChi Info:

AuxInfo=1/0/N:1,26,2,6,27,25,3,5,28,8,12,9,11,24,18,14,4,7,10,13,22,19,16,17,21,20,23,15/E:(3,4)(7,8)(10,11)(12,13)/rA:28nCCCCCCCCCCCCCCSCNCCNNCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;s13d16;s16;s18;d19;s20;d21;s19s22;s23;s24;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.396
Area:	607.027
Solvation:	-2.77968
Coulombic:	-17.8865

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	386.514
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.46
LogP (Chemaxon):	4.66

Name Annotations

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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