Chemical ID: 6504857

CC(C)(C)c1cc(cc(c1)C(C)(C)C)c2nc3ccc(cc3s2)C(=O)OC
Chemical ID:
6504857
Name [?]:
methyl 2-(3,5-ditert-butylphenyl)benzothiazole-6-carboxylate
SMILES [?]:
CC(C)(C)c1cc(cc(c1)C(C)(C)C)c2nc3ccc(cc3s2)C(=O)OC
InChi [?]:
InChI=1/C23H27NO2S/c1-22(2,3)16-10-15(11-17(13-16)23(4,5)6)20-24-18-9-8-14(21(25)26-7)12-19(18)27-20/h8-13H,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,13,14,27,19,18,6,8,21,10,20,7,5,9,17,22,15,24,2,11,16,25,26,23/E:(1,2,3,4,5,6)(10,11)(16,17)(22,23)/rA:27nCCCCCCCCCCCCCCCNCCCCCCSCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s7;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27NO2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.5838
Area:617.701
Solvation:-1.8587
Coulombic:-29.2946
Bond Count [?]
All:29
Single:21
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:381.532
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.04
LogP (Chemaxon):7.27

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Descriptor Annotations

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