Chemical ID: 5152082

CCN1c2cc(ccc2SC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)[O-])C
Chemical ID:
5152082
Name [?]:
3-[2-[(3-ethyl-5-methyl-benzothiazol-2-ylidene)methyl]benzothiazol-3-yl]propane-1-sulfonate
SMILES [?]:
CCN1c2cc(ccc2SC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)[O-])C
InChi [?]:
InChI=1/C21H22N2O3S3/c1-3-22-17-13-15(2)9-10-19(17)28-20(22)14-21-23(11-6-12-29(24,25)26)16-7-4-5-8-18(16)27-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,17,18,23,16,19,7,8,22,24,5,12,6,15,4,20,9,11,13,3,14,26,27,28,21,10,25/E:(24,25,26)/CRV:23+1,26-1,29.6/rA:29nCCNCCCCCCSCCCN+CCCCCCSCCCSOOO-C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;s23;s24;d25;d25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O3S3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-23.3231
Area:635.298
Solvation:-39.2055
Coulombic:1.72584
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:446.609
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.23
LogP (Chemaxon):1.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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