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Chemical ID: 6273000

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C

Chemical ID:

6273000

Name [?]:

N-[3-(2-ethoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C

InChi [?]:

InChI=1/C21H21N3O6S2/c1-3-30-13-12-23-18-10-9-17(32(2,28)29)14-19(18)31-21(23)22-20(25)11-6-15-4-7-16(8-5-15)24(26)27/h4-11,14H,3,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,2,21,25,19,22,24,9,8,18,5,4,11,20,23,10,7,12,16,14,15,6,26,17,27,28,30,31,3,13,29/E:(4,5)(7,8)(26,27)(28,29)/CRV:24.5,32.6/rA:32nCCOCCNCCCCCCSCNCOCCCCCCCCN+OO-SOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s10;d29;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₆S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.49757
Area:	670.104
Solvation:	-10.255
Coulombic:	-45.9104

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.54
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.64
LogP (Chemaxon):	4.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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