ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4982760

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)Cl)[N+](=O)[O-])S2

Chemical ID:

4982760

Name [?]:

5-[[5-(3-chloro-4-nitro-phenyl)-2-furyl]methylene]-2-phenylimino-thiazolidin-4-one

SMILES [?]:

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)Cl)[N+](=O)[O-])S2

InChi [?]:

InChI=1/C20H12ClN3O4S/c21-15-10-12(6-8-16(15)24(26)27)17-9-7-14(28-17)11-18-19(25)23-20(29-18)22-13-4-2-1-3-5-13/h1-11H,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,20,15,21,16,24,13,19,4,14,23,22,17,12,10,8,25,7,9,26,11,27,28,18,29/E:(2,3)(4,5)(26,27)/CRV:24.5/rA:29nCCCCCCNCNCOCCCCCCOCCCCCCClN+OO-S/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s23;s22;d26;s26;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂ClN₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.05189
Area:	619.109
Solvation:	-9.42585
Coulombic:	-45.0697

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	425.846
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.14
LogP (Chemaxon):	5.22

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