1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione

C25H18Cl3F3N2OS — CID 58083414

IUPAC1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(Cl)c(NCC(=S)Cc3ccccc3)c2)=NO1
InChIInChI=1S/C25H18Cl3F3N2OS/c26-18-10-17(11-19(27)12-18)24(25(29,30)31)13-23(33-34-24)16-6-7-21(28)22(9-16)32-14-20(35)8-15-4-2-1-3-5-15/h1-7,9-12,32H,8,13-14H2
InChIKeyCXTYUZFSDOKJDZ-UHFFFAOYSA-N
MW557.85 g/mol
LogP8.25
Rot. Bonds7

About 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione

1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione (PubChem CID 58083414) has the molecular formula C25H18Cl3F3N2OS and a molecular weight of 557.85 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione.

Molecular Properties

Compound Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione
PubChem CID58083414
Molecular FormulaC25H18Cl3F3N2OS
Molecular Weight557.85 g/mol
Exact Mass556.02
IUPAC Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(Cl)c(NCC(=S)Cc3ccccc3)c2)=NO1
InChIInChI=1S/C25H18Cl3F3N2OS/c26-18-10-17(11-19(27)12-18)24(25(29,30)31)13-23(33-34-24)16-6-7-21(28)22(9-16)32-14-20(35)8-15-4-2-1-3-5-15/h1-7,9-12,32H,8,13-14H2
InChIKeyCXTYUZFSDOKJDZ-UHFFFAOYSA-N
XLogP8.25
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.85
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione?
The IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione (CID 58083414) is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione.
What is the SMILES notation for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione?
The canonical SMILES for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(Cl)c(NCC(=S)Cc3ccccc3)c2)=NO1.
What is the InChIKey of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione?
The InChIKey is CXTYUZFSDOKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3F3N2OS/c26-18-10-17(11-19(27)12-18)24(25(29,30)31)13-23(33-34-24)16-6-7-21(28)22(9-16)32-14-20(35)8-15-4-2-1-3-5-15/h1-7,9-12,32H,8,13-14H2.
What are the key properties of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione?
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione has a molecular weight of 557.85 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-phenylpropane-2-thione is sourced from PubChem (CID 58083414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).