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Chemical ID: 6852763

c1cc(cc(c1)N2C(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)SC2=S)C(=O)[O-]

Chemical ID:

6852763

Name [?]:

3-[5-[2-chloro-3-(4-nitrophenyl)-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate

SMILES [?]:

c1cc(cc(c1)N2C(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)SC2=S)C(=O)[O-]

InChi [?]:

InChI=1/C19H11ClN2O5S2/c20-13(8-11-4-6-14(7-5-11)22(26)27)10-16-17(23)21(19(28)29-16)15-3-1-2-12(9-15)18(24)25/h1-10H,(H,24,25)/p-1

InChi Info:

AuxInfo=1/1/N:1,2,6,15,19,16,18,13,4,11,14,3,12,17,5,10,8,27,25,23,7,20,9,28,29,21,22,26,24/E:(4,5)(6,7)(24,25)(26,27)/CRV:22.5/rA:29nCCCCCCNCOCCCCCCCCCCN+OO-ClSCSCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s10;s7s24;d25;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₀ClN₂O₅S_2-
All Atoms:	39
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-32.6015
Area:	645.225
Solvation:	-48.7321
Coulombic:	-32.368

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.878
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.11
LogP (Chemaxon):	4.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value