ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7222097

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)Cl)C(=O)[O-])S2

Chemical ID:

7222097

Name [?]:

2-chloro-4-[5-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]-benzoate

SMILES [?]:

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)Cl)C(=O)[O-])S2

InChi [?]:

InChI=1/C23H17ClN2O5S/c1-2-30-15-6-4-14(5-7-15)25-23-26-21(27)20(32-23)12-16-8-10-19(31-16)13-3-9-17(22(28)29)18(24)11-13/h3-12H,2H2,1H3,(H,28,29)(H,25,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,2,23,6,8,5,9,18,24,19,27,16,22,7,4,17,25,26,20,15,13,29,11,28,10,12,14,30,31,3,21,32/E:(4,5)(6,7)(28,29)/rA:32nCCOCCCCCCNCNCOCCCCCCOCCCCCCClCOO-S/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;s25;d29;s29;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆ClN₂O₅S-
All Atoms:	48
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-28.1562
Area:	690.989
Solvation:	-45.431
Coulombic:	-42.3589

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	467.902
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.84
LogP (Chemaxon):	3.4

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