Chemical ID: 6278527

CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)OCCO4)n2CC(=O)OC
Chemical ID:
6278527
Name [?]:
methyl 2-[6-acetamido-2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylimino)benzothiazol-3-yl]acetate
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)OCCO4)n2CC(=O)OC
InChi [?]:
InChI=1/C21H19N3O6S/c1-12(25)22-14-4-5-15-18(10-14)31-21(24(15)11-19(26)28-2)23-20(27)13-3-6-16-17(9-13)30-8-7-29-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,31,17,6,7,18,24,23,21,10,27,2,16,5,8,19,20,9,28,14,12,4,13,26,3,29,15,30,25,22,11/rA:31nCCONCCCCCCSCNCOCCCCCCOCCONCCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s8s12;s26;s27;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N3O6S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.1816
Area:655.771
Solvation:-6.21264
Coulombic:-76.2714
Bond Count [?]
All:34
Single:24
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:441.458
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.42
LogP (Chemaxon):2.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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