58835373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 53 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 8 9 16 22 7 11 26 8 10 8 12 13 14 15 10 17 19 16 24 25 14 27 15 28 29 30 31 32 18 33 20 21 20 34 35 36 37 38 23 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 14.6279 5.5443 12.1279 10.1279 5.5443 7.1279 9.1279 6.1279 4.5981 4.5981 10.6279 7.6279 7.6279 8.6279 8.6279 11.6279 3.732 2.866 3.732 2.866 2 13.1279 13.6279 10.0453 10.7356 10.4379 7.3179 7.3179 8.9379 8.9379 12.2105 11.5202 3.732 3.732 2.3291 2.31 1.4631 1.69 13.7105 13.0202 13.0453 13.7356 -1.799 1.6038 -0.933 0.799 -0.0057 0.799 0.799 0.799 1.299 0.299 -0.067 1.6651 -0.067 1.6651 -0.067 -0.067 1.799 1.299 -0.201 0.299 1.799 -0.933 -1.799 -0.279 -0.6776 1.336 2.202 -0.6039 2.202 -0.6039 0.1451 0.5436 2.419 -0.821 -0.011 2.336 2.109 1.2621 -0.721 -0.3224 -2.0111 -2.4096 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 7 9 9 10 12 13 17 18 19 8 9 8 10 12 13 14 15 10 17 19 14 15 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200040020000000000000000000000016000000030600000000000005801F400001E04300000000C08E3DE0632C1B2C81408A4032462440083F0A0610A384898BC3864980A20A2E09191872008609000F8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-iodanylethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-iodoethoxy)ethyl-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19IN2OS/c1-13-2-7-16-17(12-13)23-18(21-16)14-3-5-15(6-4-14)20-9-11-22-10-8-19/h2-7,12,20H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMKLNXUUOFXEHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.02628 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19IN2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCCOCCI SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCCOCCI Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.02628 23 0 0 0 0 0 0 0 1 -1