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

C18H17ClF4N2O2S2 — CID 90138966

IUPAC(3S)-3-[3-chloro-5-[4-fluoro-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(-c3ccc(F)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClF4N2O2S2/c1-16(2)15(24)25-17(3,8-29(16,26)27)14-11(19)7-13(28-14)9-4-5-12(20)10(6-9)18(21,22)23/h4-7H,8H2,1-3H3,(H2,24,25)/t17-/m0/s1
InChIKeyUCVYQFJYRQSMDS-KRWDZBQOSA-N
MW468.93 g/mol
LogP5.01
Rot. Bonds2

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

(3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 90138966) has the molecular formula C18H17ClF4N2O2S2 and a molecular weight of 468.93 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[4-fluoro-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-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID90138966
Molecular FormulaC18H17ClF4N2O2S2
Molecular Weight468.93 g/mol
Exact Mass468.04
IUPAC Name(3S)-3-[3-chloro-5-[4-fluoro-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(-c3ccc(F)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClF4N2O2S2/c1-16(2)15(24)25-17(3,8-29(16,26)27)14-11(19)7-13(28-14)9-4-5-12(20)10(6-9)18(21,22)23/h4-7H,8H2,1-3H3,(H2,24,25)/t17-/m0/s1
InChIKeyUCVYQFJYRQSMDS-KRWDZBQOSA-N
XLogP5.01
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[4-fluoro-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-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 90138966) is (3S)-3-[3-chloro-5-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(-c3ccc(F)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is UCVYQFJYRQSMDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClF4N2O2S2/c1-16(2)15(24)25-17(3,8-29(16,26)27)14-11(19)7-13(28-14)9-4-5-12(20)10(6-9)18(21,22)23/h4-7H,8H2,1-3H3,(H2,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 468.93 g/mol, XLogP of 5.01, 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-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 90138966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).