1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver

C21H13AgClF3N3OS2 — CID 161399691

IUPAC1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver
SMILESOc1c(Cl)cc(-c2nc3ccccc3s2)cc1NC(=S)Nc1ccccc1C(F)(F)F.[Ag]
InChIInChI=1S/C21H13ClF3N3OS2.Ag/c22-13-9-11(19-26-15-7-3-4-8-17(15)31-19)10-16(18(13)29)28-20(30)27-14-6-2-1-5-12(14)21(23,24)25;/h1-10,29H,(H2,27,28,30);
InChIKeyVUBLHIAXPZXLNZ-UHFFFAOYSA-N
MW587.80 g/mol
LogP7.15
Rot. Bonds3

About 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver

1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver (PubChem CID 161399691) has the molecular formula C21H13AgClF3N3OS2 and a molecular weight of 587.80 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver
PubChem CID161399691
Molecular FormulaC21H13AgClF3N3OS2
Molecular Weight587.80 g/mol
Exact Mass585.92
IUPAC Name1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver
SMILESOc1c(Cl)cc(-c2nc3ccccc3s2)cc1NC(=S)Nc1ccccc1C(F)(F)F.[Ag]
InChIInChI=1S/C21H13ClF3N3OS2.Ag/c22-13-9-11(19-26-15-7-3-4-8-17(15)31-19)10-16(18(13)29)28-20(30)27-14-6-2-1-5-12(14)21(23,24)25;/h1-10,29H,(H2,27,28,30);
InChIKeyVUBLHIAXPZXLNZ-UHFFFAOYSA-N
XLogP7.15
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-chloroacetamide
CID 91683689
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver (CID 161399691) is 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver is Oc1c(Cl)cc(-c2nc3ccccc3s2)cc1NC(=S)Nc1ccccc1C(F)(F)F.[Ag].
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver?
The InChIKey is VUBLHIAXPZXLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3OS2.Ag/c22-13-9-11(19-26-15-7-3-4-8-17(15)31-19)10-16(18(13)29)28-20(30)27-14-6-2-1-5-12(14)21(23,24)25;/h1-10,29H,(H2,27,28,30);.
What are the key properties of 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver?
1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver has a molecular weight of 587.80 g/mol, XLogP of 7.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver is sourced from PubChem (CID 161399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).