ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4596330

Chemical ID:

4596330

Name [?]:

N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]furan-2-carboxamide

SMILES [?]:

c1cc(oc1)C(=O)Nc2ncc(s2)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C15H11ClN2O2S/c16-11-5-3-10(4-6-11)8-12-9-17-15(21-12)18-14(19)13-2-1-7-20-13/h1-7,9H,8H2,(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,2,16,20,17,19,5,14,11,15,18,12,3,6,9,21,10,8,7,4,13/E:(3,4)(5,6)/rA:21nCCCOCCONCNCCSCCCCCCCCl/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁ClN₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.89443
Area:	520.095
Solvation:	-3.10795
Coulombic:	-36.3074

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	318.779
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.27
LogP (Chemaxon):	3.51

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