[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid

C17H17F2N3O3S — CID 118513518

IUPAC[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
SMILESCc1noc(C)c1[C@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(NC(=O)O)S1
InChIInChI=1S/C17H17F2N3O3S/c1-8-14(9(2)25-22-8)13-7-17(3,21-15(26-13)20-16(23)24)11-5-4-10(18)6-12(11)19/h4-6,13H,7H2,1-3H3,(H,20,21)(H,23,24)/t13-,17+/m1/s1
InChIKeyXBZHBABBYQBEFV-DYVFJYSZSA-N
MW381.40 g/mol
LogP4.29
Rot. Bonds2

About [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid

[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid (PubChem CID 118513518) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
PubChem CID118513518
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
SMILESCc1noc(C)c1[C@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(NC(=O)O)S1
InChIInChI=1S/C17H17F2N3O3S/c1-8-14(9(2)25-22-8)13-7-17(3,21-15(26-13)20-16(23)24)11-5-4-10(18)6-12(11)19/h4-6,13H,7H2,1-3H3,(H,20,21)(H,23,24)/t13-,17+/m1/s1
InChIKeyXBZHBABBYQBEFV-DYVFJYSZSA-N
XLogP4.29
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The IUPAC name of [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid (CID 118513518) is [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The canonical SMILES for [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid is Cc1noc(C)c1[C@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(NC(=O)O)S1.
What is the InChIKey of [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The InChIKey is XBZHBABBYQBEFV-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-8-14(9(2)25-22-8)13-7-17(3,21-15(26-13)20-16(23)24)11-5-4-10(18)6-12(11)19/h4-6,13H,7H2,1-3H3,(H,20,21)(H,23,24)/t13-,17+/m1/s1.
What are the key properties of [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid has a molecular weight of 381.40 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid is sourced from PubChem (CID 118513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).