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Chemical ID: 5853049

Chemical ID:

5853049

Name [?]:

2-[[4-(3,4-dimethylphenyl)-5-propyl-thiazol-2-yl]aminomethyl]phenol

SMILES [?]:

CCCc1c(nc(s1)NCc2ccccc2O)c3ccc(c(c3)C)C

InChi [?]:

InChI=1/C21H24N2OS/c1-4-7-19-20(16-11-10-14(2)15(3)12-16)23-21(25-19)22-13-17-8-5-6-9-18(17)24/h5-6,8-12,24H,4,7,13H2,1-3H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,25,24,2,13,14,3,12,15,20,19,23,10,21,22,18,11,16,4,5,7,9,6,17,8/rA:25nCCCCCNCSNCCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s5;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5779
Area:	594.941
Solvation:	-2.29561
Coulombic:	-37.4168

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	352.494
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	5.36
LogP (Chemaxon):	6.25

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

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Chemical Mix	Source	External ID	Descriptor	Value