(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C15H15ClFN3O2S2 — CID 51352102

IUPAC(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(-c3cc(F)cc(Cl)c3)s2)CS1(=O)=O
InChIInChI=1S/C15H15ClFN3O2S2/c1-15(8-24(21,22)20(2)14(18)19-15)13-4-3-12(23-13)9-5-10(16)7-11(17)6-9/h3-7H,8H2,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyHDHJYZDSZIOJKE-HNNXBMFYSA-N
MW387.89 g/mol
LogP3.01
Rot. Bonds2

About (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352102) has the molecular formula C15H15ClFN3O2S2 and a molecular weight of 387.89 g/mol. Its IUPAC name is (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352102
Molecular FormulaC15H15ClFN3O2S2
Molecular Weight387.89 g/mol
Exact Mass387.03
IUPAC Name(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(-c3cc(F)cc(Cl)c3)s2)CS1(=O)=O
InChIInChI=1S/C15H15ClFN3O2S2/c1-15(8-24(21,22)20(2)14(18)19-15)13-4-3-12(23-13)9-5-10(16)7-11(17)6-9/h3-7H,8H2,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyHDHJYZDSZIOJKE-HNNXBMFYSA-N
XLogP3.01
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51352102) is (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2ccc(-c3cc(F)cc(Cl)c3)s2)CS1(=O)=O.
What is the InChIKey of (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is HDHJYZDSZIOJKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S2/c1-15(8-24(21,22)20(2)14(18)19-15)13-4-3-12(23-13)9-5-10(16)7-11(17)6-9/h3-7H,8H2,1-2H3,(H2,18,19)/t15-/m0/s1.
What are the key properties of (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 387.89 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).