(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C17H14ClF6N3O2S2 — CID 88594230

IUPAC(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H14ClF6N3O2S2/c1-15(7-31(28,29)27(2)14(25)26-15)13-11(18)6-12(30-13)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-6H,7H2,1-2H3,(H2,25,26)/t15-/m0/s1
InChIKeyOPZQHNZUSPPXKT-HNNXBMFYSA-N
MW505.89 g/mol
LogP4.91
Rot. Bonds2

About (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 88594230) has the molecular formula C17H14ClF6N3O2S2 and a molecular weight of 505.89 g/mol. Its IUPAC name is (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID88594230
Molecular FormulaC17H14ClF6N3O2S2
Molecular Weight505.89 g/mol
Exact Mass505.01
IUPAC Name(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H14ClF6N3O2S2/c1-15(7-31(28,29)27(2)14(25)26-15)13-11(18)6-12(30-13)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-6H,7H2,1-2H3,(H2,25,26)/t15-/m0/s1
InChIKeyOPZQHNZUSPPXKT-HNNXBMFYSA-N
XLogP4.91
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 88594230) is (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is OPZQHNZUSPPXKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14ClF6N3O2S2/c1-15(7-31(28,29)27(2)14(25)26-15)13-11(18)6-12(30-13)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-6H,7H2,1-2H3,(H2,25,26)/t15-/m0/s1.
What are the key properties of (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 505.89 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 88594230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).