4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine

C14H15ClN2O3S — CID 104522858

IUPAC4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine
SMILESNc1noc(C2CCCCS2(=O)=O)c1-c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O3S/c15-10-5-3-4-9(8-10)12-13(20-17-14(12)16)11-6-1-2-7-21(11,18)19/h3-5,8,11H,1-2,6-7H2,(H2,16,17)
InChIKeyFSPHIQURORTYRE-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.22
Rot. Bonds2

About 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine

4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine (PubChem CID 104522858) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine
PubChem CID104522858
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine
SMILESNc1noc(C2CCCCS2(=O)=O)c1-c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O3S/c15-10-5-3-4-9(8-10)12-13(20-17-14(12)16)11-6-1-2-7-21(11,18)19/h3-5,8,11H,1-2,6-7H2,(H2,16,17)
InChIKeyFSPHIQURORTYRE-UHFFFAOYSA-N
XLogP3.22
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)-3-(1,1-dioxothian-2-yl)-1,2-oxazol-5-amine
CID 104520006
5-(1,1-dioxothian-2-yl)-4-pyridin-2-yl-1,2-oxazol-3-amine
CID 104522912
5-(1,1-dioxothian-2-yl)-4-methyl-1,2-oxazol-3-amine
CID 104522878
4-(3-chlorophenyl)-1,2-oxazole-3,5-diamine
CID 130439181
5-(3-chlorophenyl)-4-phenyl-1,2-oxazol-3-amine
CID 66199504
4-(3-chlorophenyl)-5-cycloheptyl-1H-pyrazol-3-amine
CID 63525557
5-cycloheptyl-4-(3-fluorophenyl)-1,2-oxazol-3-amine
CID 66199569
5-cyclobutyl-4-(3-methylphenyl)-1,2-oxazol-3-amine
CID 66197889
5-(5-chloro-2-fluorophenyl)-4-(3-chlorophenyl)-1,2-oxazol-3-amine
CID 66197900
4-(3-chlorophenyl)-3-(oxan-3-yl)-1,2-oxazol-5-amine
CID 55150697
3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 104520180
5-cyclopentyl-4-(2,4-dichlorophenyl)-1,2-oxazol-3-amine
CID 66199951

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine?
The IUPAC name of 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine (CID 104522858) is 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine is Nc1noc(C2CCCCS2(=O)=O)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine?
The InChIKey is FSPHIQURORTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-10-5-3-4-9(8-10)12-13(20-17-14(12)16)11-6-1-2-7-21(11,18)19/h3-5,8,11H,1-2,6-7H2,(H2,16,17).
What are the key properties of 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine?
4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine has a molecular weight of 326.81 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 104522858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).