zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium

C79H81Cl9N8O5S2TiZn — CID 158093554

IUPACzinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium
SMILESCC(=O)Nc1ccc(Cl)cc1.CC(=O)c1cc(Cl)ccc1N.CC/N=C1\Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1.CCN=C=S.CCNC(=S)Nc1ccc(Cl)cc1[C@@](C)(O)c1ccccc1.C[C@](O)(c1ccccc1)c1cc(Cl)ccc1N.Cl[Ti](Cl)(Cl)Cl.[Zn+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C17H19ClN2OS.C17H17ClN2O.C14H14ClNO.2C8H8ClNO.2C6H5.C3H5NS.4ClH.Ti.Zn/c1-3-19-16(22)20-15-10-9-13(18)11-14(15)17(2,21)12-7-5-4-6-8-12;1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16;1-6(11)10-8-4-2-7(9)3-5-8;1-5(11)7-4-6(9)2-3-8(7)10;2*1-2-4-6-5-3-1;1-2-4-3-5;;;;;;/h4-11,21H,3H2,1-2H3,(H2,19,20,22);4-11H,3H2,1-2H3,(H,19,20);2-9,17H,16H2,1H3;2-5H,1H3,(H,10,11);2-4H,10H2,1H3;2*1-5H;2H2,1H3;4*1H;;/q;;;;;2*-1;;;;;;+4;+2/p-4/t2*17-;14-;;;;;;;;;;;/m000.........../s1
InChIKeyJDXZPMOQVQKYCP-FGMCQNAASA-J
MW1719.04 g/mol
LogP22.76
Rot. Bonds11

About zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium

zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium (PubChem CID 158093554) has the molecular formula C79H81Cl9N8O5S2TiZn and a molecular weight of 1719.04 g/mol. Its IUPAC name is zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium.

Molecular Properties

Compound Namezinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium
PubChem CID158093554
Molecular FormulaC79H81Cl9N8O5S2TiZn
Molecular Weight1719.04 g/mol
Exact Mass1712.17
IUPAC Namezinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium
SMILESCC(=O)Nc1ccc(Cl)cc1.CC(=O)c1cc(Cl)ccc1N.CC/N=C1\Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1.CCN=C=S.CCNC(=S)Nc1ccc(Cl)cc1[C@@](C)(O)c1ccccc1.C[C@](O)(c1ccccc1)c1cc(Cl)ccc1N.Cl[Ti](Cl)(Cl)Cl.[Zn+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C17H19ClN2OS.C17H17ClN2O.C14H14ClNO.2C8H8ClNO.2C6H5.C3H5NS.4ClH.Ti.Zn/c1-3-19-16(22)20-15-10-9-13(18)11-14(15)17(2,21)12-7-5-4-6-8-12;1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16;1-6(11)10-8-4-2-7(9)3-5-8;1-5(11)7-4-6(9)2-3-8(7)10;2*1-2-4-6-5-3-1;1-2-4-3-5;;;;;;/h4-11,21H,3H2,1-2H3,(H2,19,20,22);4-11H,3H2,1-2H3,(H,19,20);2-9,17H,16H2,1H3;2-5H,1H3,(H,10,11);2-4H,10H2,1H3;2*1-5H;2H2,1H3;4*1H;;/q;;;;;2*-1;;;;;;+4;+2/p-4/t2*17-;14-;;;;;;;;;;;/m000.........../s1
InChIKeyJDXZPMOQVQKYCP-FGMCQNAASA-J
XLogP22.76
TPSA208.71 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.04
LogP ≤ 522.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium with MolForge

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Related Compounds

2-amino-5-chloro-N-(4-chlorophenyl)benzamide
CID 4186019
N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
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5-chloro-N-(4-chlorophenyl)-2-(ethylamino)benzamide
CID 63501473
N-[4-[(2-bromo-4-chloroanilino)methyl]phenyl]acetamide
CID 81264226
2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536
2-amino-5-chloro-N-(4-methylphenyl)benzamide
CID 6481532
chlorobenzene;isothiocyanatoethane
CID 175322186
2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
CID 104612895
4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
CID 59047862
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
CID 112989530

Frequently Asked Questions

What is the IUPAC name of zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium?
The IUPAC name of zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium (CID 158093554) is zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium.
What is the SMILES notation for zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium?
The canonical SMILES for zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium is CC(=O)Nc1ccc(Cl)cc1.CC(=O)c1cc(Cl)ccc1N.CC/N=C1\Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1.CCN=C=S.CCNC(=S)Nc1ccc(Cl)cc1[C@@](C)(O)c1ccccc1.C[C@](O)(c1ccccc1)c1cc(Cl)ccc1N.Cl[Ti](Cl)(Cl)Cl.[Zn+2].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium?
The InChIKey is JDXZPMOQVQKYCP-FGMCQNAASA-J. The full InChI is InChI=1S/C17H19ClN2OS.C17H17ClN2O.C14H14ClNO.2C8H8ClNO.2C6H5.C3H5NS.4ClH.Ti.Zn/c1-3-19-16(22)20-15-10-9-13(18)11-14(15)17(2,21)12-7-5-4-6-8-12;1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16;1-6(11)10-8-4-2-7(9)3-5-8;1-5(11)7-4-6(9)2-3-8(7)10;2*1-2-4-6-5-3-1;1-2-4-3-5;;;;;;/h4-11,21H,3H2,1-2H3,(H2,19,20,22);4-11H,3H2,1-2H3,(H,19,20);2-9,17H,16H2,1H3;2-5H,1H3,(H,10,11);2-4H,10H2,1H3;2*1-5H;2H2,1H3;4*1H;;/q;;;;;2*-1;;;;;;+4;+2/p-4/t2*17-;14-;;;;;;;;;;;/m000.........../s1.
What are the key properties of zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium?
zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium has a molecular weight of 1719.04 g/mol, XLogP of 22.76, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium is sourced from PubChem (CID 158093554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).