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Chemical ID: 7142636

CCN=C1N(C(=O)C(=Cc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])S1)CC

Chemical ID:

7142636

Name [?]:

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

SMILES [?]:

CCN=C1N(C(=O)C(=Cc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])S1)CC

InChi [?]:

InChI=1/C18H16ClN3O4S/c1-3-20-18-21(4-2)17(23)16(27-18)10-12-6-8-15(26-12)13-7-5-11(22(24)25)9-14(13)19/h5-10H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,2,26,17,11,16,12,19,9,18,10,15,20,13,8,6,4,21,3,5,22,7,23,24,14,25/E:(24,25)/CRV:22.5/rA:27nCCNCNCOCCCCCCOCCCCCCClN+OO-SCC/rB:s1;s2;w3;s4;s5;d6;s6;w8;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s18;d22;s22;s4s8;s5;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₃O₄S
All Atoms:	43
Heavy Atoms:	27
Chiral Atoms:	None

ZAP Information [?]

Total:	5.7551
Area:	605.816
Solvation:	-9.3903
Coulombic:	-39.8376

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.67
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