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

C17H17ClF2N2O2S2 — CID 89095170

IUPAC(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H17ClF2N2O2S2/c1-16(2)15(21)22-17(3,8-26(16,23)24)14-12(18)7-13(25-14)9-4-10(19)6-11(20)5-9/h4-7H,8H2,1-3H3,(H2,21,22)/t17-/m0/s1
InChIKeyNZCUOXBHJDUNQP-KRWDZBQOSA-N
MW418.92 g/mol
LogP4.13
Rot. Bonds2

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

(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095170) has the molecular formula C17H17ClF2N2O2S2 and a molecular weight of 418.92 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095170
Molecular FormulaC17H17ClF2N2O2S2
Molecular Weight418.92 g/mol
Exact Mass418.04
IUPAC Name(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H17ClF2N2O2S2/c1-16(2)15(21)22-17(3,8-26(16,23)24)14-12(18)7-13(25-14)9-4-10(19)6-11(20)5-9/h4-7H,8H2,1-3H3,(H2,21,22)/t17-/m0/s1
InChIKeyNZCUOXBHJDUNQP-KRWDZBQOSA-N
XLogP4.13
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-chloro-5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095170) is (3S)-3-[3-chloro-5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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(-c3cc(F)cc(F)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is NZCUOXBHJDUNQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2S2/c1-16(2)15(21)22-17(3,8-26(16,23)24)14-12(18)7-13(25-14)9-4-10(19)6-11(20)5-9/h4-7H,8H2,1-3H3,(H2,21,22)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 418.92 g/mol, XLogP of 4.13, 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-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).