(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C18H18ClF3N2O2S2 — CID 89095169

IUPAC(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClF3N2O2S2/c1-16(2)15(23)24-17(3,9-28(16,25)26)14-12(19)8-13(27-14)10-5-4-6-11(7-10)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24)/t17-/m0/s1
InChIKeyAJSWCXADGLKZRO-KRWDZBQOSA-N
MW450.94 g/mol
LogP4.87
Rot. Bonds2

About (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095169) has the molecular formula C18H18ClF3N2O2S2 and a molecular weight of 450.94 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095169
Molecular FormulaC18H18ClF3N2O2S2
Molecular Weight450.94 g/mol
Exact Mass450.05
IUPAC Name(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClF3N2O2S2/c1-16(2)15(23)24-17(3,9-28(16,25)26)14-12(19)8-13(27-14)10-5-4-6-11(7-10)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24)/t17-/m0/s1
InChIKeyAJSWCXADGLKZRO-KRWDZBQOSA-N
XLogP4.87
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095169) is (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is AJSWCXADGLKZRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2S2/c1-16(2)15(23)24-17(3,9-28(16,25)26)14-12(19)8-13(27-14)10-5-4-6-11(7-10)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 450.94 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).