ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7457192

c1ccc(c(c1)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)N(=O)=O)Cl

Chemical ID:

7457192

Name [?]:

N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-5-(3-nitrophenyl)-furan-2-carboxamide

SMILES [?]:

c1ccc(c(c1)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)N(=O)=O)Cl

InChi [?]:

InChI=1/C21H14ClN3O4S/c22-17-7-2-1-4-13(17)11-16-12-23-21(30-16)24-20(26)19-9-8-18(29-19)14-5-3-6-15(10-14)25(27)28/h1-10,12H,11H2,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,23,6,22,24,3,18,17,26,7,9,5,21,25,8,4,19,16,14,11,30,10,13,27,15,28,29,20,12/E:(27,28)/CRV:25.5/rA:30nCCCCCCCCCNCSNCOCCCCOCCCCCCNOOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;d27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄ClN₃O₄S
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	7.55198
Area:	657.429
Solvation:	-8.88375
Coulombic:	-48.8479

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.11
LogP (Chemaxon):	None

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