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Chemical ID: 6278213

CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC(=O)OC

Chemical ID:

6278213

Name [?]:

methyl 2-[2-(4-butoxybenzoyl)imino-6-methylsulfonyl-benzothiazol-3-yl]acetate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC(=O)OC

InChi [?]:

InChI=1/C22H24N2O6S2/c1-4-5-12-30-16-8-6-15(7-9-16)21(26)23-22-24(14-20(25)29-2)18-11-10-17(32(3,27)28)13-19(18)31-22/h6-11,13H,4-5,12,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,27,2,3,8,10,7,11,19,18,4,21,28,9,6,20,17,22,29,12,15,14,16,30,13,25,26,31,5,23,24/E:(6,7)(8,9)(27,28)/CRV:32.6/rA:32nCCCCOCCCCCCCONCNCCCCCCSSOOCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;d24;s24;s16;s28;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₆S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9541
Area:	694.795
Solvation:	-6.41576
Coulombic:	-51.5121

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.568
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.34
LogP (Chemaxon):	3.92

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