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Chemical ID: 6271341

COCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])S(=O)(=O)C

Chemical ID:

6271341

Name [?]:

2-chloro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-5-nitro-benzamide

SMILES [?]:

COCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])S(=O)(=O)C

InChi [?]:

InChI=1/C18H16ClN3O6S2/c1-28-8-7-21-15-6-4-12(30(2,26)27)10-16(15)29-18(21)20-17(23)13-9-11(22(24)25)3-5-14(13)19/h3-6,9-10H,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,20,8,21,7,4,3,18,10,19,9,17,22,6,11,15,13,23,14,5,24,16,25,26,28,29,2,12,27/E:(24,25)(26,27)/CRV:22.5,30.6/rA:30nCOCCNCCCCCCSCNCOCCCCCCClN+OO-SOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;d24;s24;s9;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₃O₆S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.07336
Area:	628.485
Solvation:	-10.6388
Coulombic:	-42.7707

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	469.921
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.57
LogP (Chemaxon):	3.7

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