ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6145884

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNc3nc(cs3)c4ccccc4

Chemical ID:

6145884

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]-4-phenyl-thiazol-2-amine

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNc3nc(cs3)c4ccccc4

InChi [?]:

InChI=1/C24H20ClN3O2S/c1-29-23-13-18(9-12-22(23)30-15-17-7-10-20(25)11-8-17)14-26-28-24-27-21(16-31-24)19-5-3-2-4-6-19/h2-14,16H,15H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,12,16,6,13,15,7,4,18,10,24,11,5,26,14,23,8,3,21,17,19,22,20,2,9,25/E:(3,4)(5,6)(7,8)(10,11)/rA:31nCOCCCCCCOCCCCCCCClCNNCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;s20;d21;s22;d23;s21s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9231
Area:	708.995
Solvation:	-5.80177
Coulombic:	-33.8428

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.953
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.07
LogP (Chemaxon):	6.94

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