ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5938654

CN(c1ccccc1)c2nc(cs2)c3ccc(cc3)NC(=O)c4ccco4

Chemical ID:

5938654

Name [?]:

N-[4-[2-(methyl-phenyl-amino)thiazol-4-yl]phenyl]furan-2-carboxamide

SMILES [?]:

CN(c1ccccc1)c2nc(cs2)c3ccc(cc3)NC(=O)c4ccco4

InChi [?]:

InChI=1/C21H17N3O2S/c1-24(17-6-3-2-4-7-17)21-23-18(14-27-21)15-9-11-16(12-10-15)22-20(25)19-8-5-13-26-19/h2-14H,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,25,4,8,24,15,19,16,18,26,12,14,17,3,11,23,21,9,20,10,2,22,27,13/E:(3,4)(6,7)(9,10)(11,12)/rA:27nCNCCCCCCCNCCSCCCCCCNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9662
Area:	601.769
Solvation:	-3.07807
Coulombic:	-44.4698

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	375.445
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.3
LogP (Chemaxon):	4.89

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