Chemical ID: 6278799

CCOc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)CCCC4)n2CC(=O)OC
Chemical ID:
6278799
Name [?]:
methyl 2-(6-ethoxy-2-tetralin-2-ylcarbonylimino-benzothiazol-3-yl)acetate
SMILES [?]:
CCOc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)CCCC4)n2CC(=O)OC
InChi [?]:
InChI=1/C23H24N2O4S/c1-3-29-18-10-11-19-20(13-18)30-23(25(19)14-21(26)28-2)24-22(27)17-9-8-15-6-4-5-7-16(15)12-17/h8-13H,3-7,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,23,22,24,21,17,16,5,6,20,9,26,18,19,15,4,7,8,27,13,11,12,25,28,14,29,3,10/rA:30nCCOCCCCCCSCNCOCCCCCCCCCCNCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7s11;s25;s26;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.914
Area:651.051
Solvation:-4.36222
Coulombic:-50.5938
Bond Count [?]
All:33
Single:24
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:424.514
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.35
LogP (Chemaxon):5.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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