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Chemical ID: 6284031

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

Chemical ID:

6284031

Name [?]:

4-benzoyl-N-(3-ethyl-6-nitro-benzothiazol-2-ylidene)-benzamide

SMILES [?]:

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H17N3O4S/c1-2-25-19-13-12-18(26(29)30)14-20(19)31-23(25)24-22(28)17-10-8-16(9-11-17)21(27)15-6-4-3-5-7-15/h3-14H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,26,25,27,24,28,17,19,16,20,6,5,8,23,18,15,7,4,9,21,13,11,12,3,29,22,14,30,31,10/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:31nCCNCCCCCCSCNCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s7;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.63619
Area:	636.405
Solvation:	-8.27394
Coulombic:	-45.911

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.465
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.59
LogP (Chemaxon):	6.14

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