ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4605237

C=CCN=C1N(C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])S1)CC=C

Chemical ID:

4605237

Name [?]:

3-allyl-2-allylimino-5-[(4-nitrophenyl)methylene]thiazolidin-4-one

SMILES [?]:

C=CCN=C1N(C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])S1)CC=C

InChi [?]:

InChI=1/C16H15N3O3S/c1-3-9-17-16-18(10-4-2)15(20)14(23-16)11-12-5-7-13(8-6-12)19(21)22/h3-8,11H,1-2,9-10H2

InChi Info:

AuxInfo=1/0/N:1,23,2,22,12,16,13,15,3,21,10,11,14,9,7,5,4,6,17,8,18,19,20/E:(5,6)(7,8)(21,22)/CRV:19.5/rA:23nCCCNCNCOCCCCCCCCN+OO-SCCC/rB:d1;s2;s3;w4;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5s9;s6;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.20844
Area:	534.173
Solvation:	-7.14588
Coulombic:	-39.7831

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	6
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.375
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.44
LogP (Chemaxon):	3.93

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