ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6279995

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)S(=O)(=O)C

Chemical ID:

6279995

Name [?]:

ethyl 2-[6-methylsulfonyl-2-(4-tert-butylbenzoyl)imino-benzothiazol-3-yl]acetate

SMILES [?]:

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)S(=O)(=O)C

InChi [?]:

InChI=1/C23H26N2O5S2/c1-6-30-20(26)14-25-18-12-11-17(32(5,28)29)13-19(18)31-22(25)24-21(27)15-7-9-16(10-8-15)23(2,3)4/h7-13H,6,14H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,26,27,28,32,2,20,24,21,23,10,9,12,6,19,22,11,8,13,4,17,15,25,16,7,5,18,30,31,3,14,29/E:(2,3,4)(7,8)(9,10)(28,29)/CRV:32.6/rA:32nCCOCOCNCCCCCCSCNCOCCCCCCCCCCSOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s11;d29;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₅S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0683
Area:	684.646
Solvation:	-5.04784
Coulombic:	-45.4972

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.595
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.31
LogP (Chemaxon):	4.94

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