methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate

C21H20ClF2N3O2S — CID 135125405

IUPACmethyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C21H20ClF2N3O2S/c1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17/h4-10H,11H2,1-3H3,(H2,25,27)/b16-9-/t20-,21-/m0/s1
InChIKeyBERWNTPMLOPRFA-ZLHQPFQKSA-N
MW451.93 g/mol
LogP4.94
Rot. Bonds4

About methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate

methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate (PubChem CID 135125405) has the molecular formula C21H20ClF2N3O2S and a molecular weight of 451.93 g/mol. Its IUPAC name is methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
PubChem CID135125405
Molecular FormulaC21H20ClF2N3O2S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Namemethyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C21H20ClF2N3O2S/c1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17/h4-10H,11H2,1-3H3,(H2,25,27)/b16-9-/t20-,21-/m0/s1
InChIKeyBERWNTPMLOPRFA-ZLHQPFQKSA-N
XLogP4.94
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate (CID 135125405) is methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate is COC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The InChIKey is BERWNTPMLOPRFA-ZLHQPFQKSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2S/c1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17/h4-10H,11H2,1-3H3,(H2,25,27)/b16-9-/t20-,21-/m0/s1.
What are the key properties of methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 135125405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).