CID 159973950

C60H52BClF4N8NaO11S4 — CID 159973950

IUPAC—
SMILESC.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F.COCOc1ccc2nc(-c3ccc(N)c([18F])c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c(Cl)c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c([18F])c3)sc2c1.[18FH].[B].[H-].[Na+]
InChIInChI=1S/C15H11ClN2O4S.C15H11FN2O4S.C15H13FN2O2S.C14H11FN2OS.CH4.B.FH.Na.H/c2*1-21-8-22-10-3-4-12-14(7-10)23-15(17-12)9-2-5-13(18(19)20)11(16)6-9;1-19-8-20-10-3-5-13-14(7-10)21-15(18-13)9-2-4-12(17)11(16)6-9;1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14;;;;;/h2*2-7H,8H2,1H3;2-7H,8,17H2,1H3;2-7,16,18H,1H3;1H4;;1H;;/q;;;;;;;+1;-1/i;2*16-1;;;;1-1;;
InChIKeyRIRPELXRBVHYFU-HYWAZFOESA-N
MW1331.64 g/mol
LogP13.54
Rot. Bonds16

About CID 159973950

CID 159973950 (PubChem CID 159973950) has the molecular formula C60H52BClF4N8NaO11S4 and a molecular weight of 1331.64 g/mol.

Molecular Properties

Compound NameCID 159973950
PubChem CID159973950
Molecular FormulaC60H52BClF4N8NaO11S4
Molecular Weight1331.64 g/mol
Exact Mass1330.23
IUPAC Name—
SMILESC.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F.COCOc1ccc2nc(-c3ccc(N)c([18F])c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c(Cl)c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c([18F])c3)sc2c1.[18FH].[B].[H-].[Na+]
InChIInChI=1S/C15H11ClN2O4S.C15H11FN2O4S.C15H13FN2O2S.C14H11FN2OS.CH4.B.FH.Na.H/c2*1-21-8-22-10-3-4-12-14(7-10)23-15(17-12)9-2-5-13(18(19)20)11(16)6-9;1-19-8-20-10-3-5-13-14(7-10)21-15(18-13)9-2-4-12(17)11(16)6-9;1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14;;;;;/h2*2-7H,8H2,1H3;2-7H,8,17H2,1H3;2-7,16,18H,1H3;1H4;;1H;;/q;;;;;;;+1;-1/i;2*16-1;;;;1-1;;
InChIKeyRIRPELXRBVHYFU-HYWAZFOESA-N
XLogP13.54
TPSA251.50 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.64
LogP ≤ 513.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 159973950 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
CID 146640128
2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
CID 158778148
N-[2-chloro-4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 10567607
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
2-(4-aminophenyl)-7-iodo-1,3-benzothiazol-6-ol;2-[4-(4-fluorobutylamino)phenyl]-1,3-benzothiazol-6-ol;2-[3-fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-[4-(3-fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;7-iodo-2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine
CID 161239947
2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
CID 143210507
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide
CID 89368029

Frequently Asked Questions

What is the IUPAC name of CID 159973950?
The IUPAC name of CID 159973950 (CID 159973950) is not available.
What is the SMILES notation for CID 159973950?
The canonical SMILES for CID 159973950 is C.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F.COCOc1ccc2nc(-c3ccc(N)c([18F])c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c(Cl)c3)sc2c1.COCOc1ccc2nc(-c3ccc([N+](=O)[O-])c([18F])c3)sc2c1.[18FH].[B].[H-].[Na+].
What is the InChIKey of CID 159973950?
The InChIKey is RIRPELXRBVHYFU-HYWAZFOESA-N. The full InChI is InChI=1S/C15H11ClN2O4S.C15H11FN2O4S.C15H13FN2O2S.C14H11FN2OS.CH4.B.FH.Na.H/c2*1-21-8-22-10-3-4-12-14(7-10)23-15(17-12)9-2-5-13(18(19)20)11(16)6-9;1-19-8-20-10-3-5-13-14(7-10)21-15(18-13)9-2-4-12(17)11(16)6-9;1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14;;;;;/h2*2-7H,8H2,1H3;2-7H,8,17H2,1H3;2-7,16,18H,1H3;1H4;;1H;;/q;;;;;;;+1;-1/i;2*16-1;;;;1-1;;.
What are the key properties of CID 159973950?
CID 159973950 has a molecular weight of 1331.64 g/mol, XLogP of 13.54, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159973950 is sourced from PubChem (CID 159973950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).