(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H18ClFN4O3S2 — CID 66562146

IUPAC(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H18ClFN4O3S2/c1-18(2)17(22)23-19(3,9-30(18,26)27)14-12(21)8-13(29-14)16-25-24-15(28-16)10-4-6-11(20)7-5-10/h4-8H,9H2,1-3H3,(H2,22,23)/t19-/m0/s1
InChIKeyQWZKAFRDKLLVGW-IBGZPJMESA-N
MW468.96 g/mol
LogP4.04
Rot. Bonds3

About (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 66562146) has the molecular formula C19H18ClFN4O3S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID66562146
Molecular FormulaC19H18ClFN4O3S2
Molecular Weight468.96 g/mol
Exact Mass468.05
IUPAC Name(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H18ClFN4O3S2/c1-18(2)17(22)23-19(3,9-30(18,26)27)14-12(21)8-13(29-14)16-25-24-15(28-16)10-4-6-11(20)7-5-10/h4-8H,9H2,1-3H3,(H2,22,23)/t19-/m0/s1
InChIKeyQWZKAFRDKLLVGW-IBGZPJMESA-N
XLogP4.04
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-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-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 66562146) is (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is QWZKAFRDKLLVGW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18ClFN4O3S2/c1-18(2)17(22)23-19(3,9-30(18,26)27)14-12(21)8-13(29-14)16-25-24-15(28-16)10-4-6-11(20)7-5-10/h4-8H,9H2,1-3H3,(H2,22,23)/t19-/m0/s1.
What are the key properties of (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 468.96 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).