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Chemical ID: 6877621

Cc1ccc(cc1C)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCc4ccccc4

Chemical ID:

6877621

Name [?]:

3-(4-benzyloxyphenyl)-N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

Cc1ccc(cc1C)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C27H24N2O2S/c1-19-8-12-23(16-20(19)2)25-18-32-27(28-25)29-26(30)15-11-21-9-13-24(14-10-21)31-17-22-6-4-3-5-7-22/h3-16,18H,17H2,1-2H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,8,30,29,31,28,32,3,20,24,18,4,21,23,17,6,26,10,2,7,19,27,5,22,9,15,12,13,14,16,25,11/E:(4,5)(6,7)(9,10)(13,14)/rA:32nCCCCCCCCCCSCNNCOCCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8819
Area:	695.192
Solvation:	-4.49785
Coulombic:	-37.3744

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.558
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.6
LogP (Chemaxon):	7.49

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