ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6882409

Cc1ccc(cc1)c2c(sc(n2)NC(=O)C=Cc3ccc(cc3)C(C)C)C

Chemical ID:

6882409

Name [?]:

3-(4-isopropylphenyl)-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

Cc1ccc(cc1)c2c(sc(n2)NC(=O)C=Cc3ccc(cc3)C(C)C)C

InChi [?]:

InChI=1/C23H24N2OS/c1-15(2)19-12-7-18(8-13-19)9-14-21(26)24-23-25-22(17(4)27-23)20-10-5-16(3)6-11-20/h5-15H,1-4H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:25,26,1,27,3,7,19,23,17,4,6,20,22,16,24,2,9,18,21,5,14,8,11,13,12,15,10/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:27nCCCCCCCCCSCNNCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂OS
All Atoms:	51
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4555
Area:	607.443
Solvation:	-2.73061
Coulombic:	-29.7997

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	376.516
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.79
LogP (Chemaxon):	6.69

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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