(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C19H16ClF2N3OS — CID 135126105

IUPAC(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@]2(c3cc(/C=C(\F)c4ccc(Cl)cn4)ccc3F)COC[C@@H]2CS1
InChIInChI=1S/C19H16ClF2N3OS/c20-13-2-4-17(24-7-13)16(22)6-11-1-3-15(21)14(5-11)19-10-26-8-12(19)9-27-18(23)25-19/h1-7,12H,8-10H2,(H2,23,25)/b16-6-/t12-,19-/m1/s1
InChIKeyZJVSZNABCFISIE-RTHZJDNOSA-N
MW407.87 g/mol
LogP4.24
Rot. Bonds3

About (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126105) has the molecular formula C19H16ClF2N3OS and a molecular weight of 407.87 g/mol. Its IUPAC name is (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126105
Molecular FormulaC19H16ClF2N3OS
Molecular Weight407.87 g/mol
Exact Mass407.07
IUPAC Name(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@]2(c3cc(/C=C(\F)c4ccc(Cl)cn4)ccc3F)COC[C@@H]2CS1
InChIInChI=1S/C19H16ClF2N3OS/c20-13-2-4-17(24-7-13)16(22)6-11-1-3-15(21)14(5-11)19-10-26-8-12(19)9-27-18(23)25-19/h1-7,12H,8-10H2,(H2,23,25)/b16-6-/t12-,19-/m1/s1
InChIKeyZJVSZNABCFISIE-RTHZJDNOSA-N
XLogP4.24
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Related Compounds

US10246429, Example 100
CID 126524156
US10246429, Example 101
CID 126524829
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 162668731
US10246429, Example 286
CID 126555099
US10246429, Example 113
CID 126556780
US10246429, Example 255
CID 126557608
US10947223, Example 103
CID 135124663
US10889579, Example 106
CID 135125405
US11548903, Example 131
CID 135125486
US11548903, Example 106
CID 135125556
US10889581, Example 134
CID 135125784
US10889579, Example 102
CID 135125965

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126105) is (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@]2(c3cc(/C=C(\F)c4ccc(Cl)cn4)ccc3F)COC[C@@H]2CS1.
What is the InChIKey of (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ZJVSZNABCFISIE-RTHZJDNOSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS/c20-13-2-4-17(24-7-13)16(22)6-11-1-3-15(21)14(5-11)19-10-26-8-12(19)9-27-18(23)25-19/h1-7,12H,8-10H2,(H2,23,25)/b16-6-/t12-,19-/m1/s1.
What are the key properties of (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 407.87 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-7a-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).