58535241 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 19 16 16 8 8 8 7 7 7 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 9 -1 1 2 2 2 2 3 3 4 7 7 8 8 10 10 11 12 12 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 9 4 5 6 10 11 16 24 13 16 9 23 11 12 13 14 17 15 15 25 26 18 27 28 29 19 20 21 30 22 31 23 32 23 33 34 35 36 7 1 2 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 11.6279 3.732 5.5443 3.732 2.732 4.732 5.5443 10.1279 10.6279 3.732 4.5981 2.866 4.5981 2.866 3.732 6.1279 2 7.1279 7.6279 7.6279 8.6279 8.6279 9.1279 2.866 2.3291 3.732 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 3.176 2.3291 2.556 -2.116 0.75 -0.4453 1.75 0.75 0.75 -2.0547 -1.25 -2.116 -0.25 -0.75 -0.75 -1.75 -1.75 -2.25 -1.25 -0.25 -1.25 -0.384 -2.116 -0.384 -2.116 -1.25 2.25 -2.06 -2.87 0.2869 0.06 -0.7869 0.153 -2.653 0.153 -2.653 2.7869 2.56 1.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 10 10 11 12 13 14 18 18 19 20 21 22 11 16 13 16 11 12 13 14 15 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300060400000000000000000000000016000000030600000000000005801F400001E04080000000C08815E0232C1B208100AA60324624470C3F0E0610A380898343064980820A2E0919184200C608000E8C8071080000E08000080200403001000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[4-(7-methoxysulfonyl-6-methyl-1,3-benzothiazol-2-yl)phenyl]iminoazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12N3O3S2.K/c1-9-3-8-12-13(14(9)23(19,20)21-2)22-15(17-12)10-4-6-11(18-16)7-5-10;/h3-8H,1-2H3;/q-1;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQRIIEBFAODYJU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.99571509 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12KN3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=[N-])S(=O)(=O)OC.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=[N-])S(=O)(=O)OC.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.99571509 24 0 0 0 0 0 0 0 2 -1