ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6144200

CCc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])S2)CC=C

Chemical ID:

6144200

Name [?]:

3-allyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-nitrophenyl)methylene]thiazolidin-4-one

SMILES [?]:

CCc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])S2)CC=C

InChi [?]:

InChI=1/C17H15N5O3S2/c1-3-9-21-15(23)13(10-11-5-7-12(8-6-11)22(24)25)26-17(21)18-16-20-19-14(4-2)27-16/h3,5-8,10H,1,4,9H2,2H3

InChi Info:

AuxInfo=1/0/N:27,1,26,2,16,20,17,19,25,14,15,18,13,3,11,6,9,8,4,5,10,21,12,22,23,24,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:27nCCCNNCSNCNCOCCCCCCCCN+OO-SCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s9s13;s10;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₅O₃S₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32548
Area:	590.673
Solvation:	-7.44133
Coulombic:	-42.7201

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.465
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	4.13

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