17607748 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 16 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 15 17 17 18 19 19 20 20 21 21 22 16 17 9 10 6 7 8 11 34 35 16 18 9 23 24 10 25 26 11 12 27 28 29 30 14 15 31 14 15 16 32 33 18 19 20 21 36 22 37 22 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 4.6783 11.2619 9.2619 8.2619 4.6783 9.7619 9.7619 8.2619 10.7619 10.7619 7.7619 7.7619 6.2619 6.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 9.1793 9.8695 9.8695 9.1793 10.6542 11.3445 11.3445 10.6542 8.0719 6.4519 6.4519 7.9519 8.8819 2.866 2.866 1.4631 1.4631 0.1702 -0.6345 -0.6345 1.0976 -1.4392 -1.5005 0.2315 -0.6345 -1.5005 0.2315 0.2315 -1.5005 -0.6345 0.2315 -1.5005 -0.6345 -0.1345 -1.1345 0.3655 -1.6345 -0.1345 -1.1345 -1.7126 -2.1111 0.8421 0.4436 -2.1111 -1.7126 0.4436 0.8421 -2.0375 0.7685 -2.0375 1.6345 1.0976 0.9855 -2.2545 0.1755 -1.4445 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 11 12 13 13 17 17 18 19 20 21 16 17 16 18 11 12 14 15 14 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 377 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04100000000C08E1DE0630C1B3481408A4032462440083F0A0610A3848983C3874980A60A2E09191972008609000F8C8071080000E08000040000001201000008000000240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-morpholino-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-(4-morpholinyl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-ylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-ylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(1,3-benzothiazol-2-yl)-2-morpholino-phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17N3OS/c18-13-11-12(5-6-15(13)20-7-9-21-10-8-20)17-19-14-3-1-2-4-16(14)22-17/h1-6,11H,7-10,18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NQIHJTWSIMUVQS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.10923335 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.10923335 22 0 0 0 0 0 0 0 1 -1