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Chemical ID: 6284066

CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6284066

Name [?]:

N-(3-ethyl-6-nitro-benzothiazol-2-ylidene)-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H14N4O5S/c1-2-20-15-9-8-14(22(26)27)11-16(15)28-18(20)19-17(23)10-5-12-3-6-13(7-4-12)21(24)25/h3-11H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,18,22,16,19,21,6,5,15,8,17,20,7,4,9,13,11,12,3,23,26,14,24,25,27,28,10/E:(3,4)(6,7)(24,25)(26,27)/CRV:21.5,22.5/rA:28nCCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s7;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	1.59055
Area:	578.598
Solvation:	-12.8744
Coulombic:	-46.7687

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	398.394
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.08
LogP (Chemaxon):	5.46

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