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Chemical ID: 6264108
Chemical ID:
6264108
Name [?]:
N-(4-chlorobenzothiazol-2-yl)-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
c1cc2c(c(c1)Cl)nc(s2)NC(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C16H11ClN2O3S/c17-10-2-1-3-13-14(10)18-16(23-13)19-15(20)9-4-5-11-12(8-9)22-7-6-21-11/h1-5,8H,6-7H2,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,6,2,15,16,22,21,19,14,5,17,18,3,4,12,9,7,8,11,13,23,20,10/rA:23nCCCCCCClNCSNCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.28233 |
Area: | 521.207 |
Solvation: | -3.74784 |
Coulombic: | -44.412 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.789 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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