methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate

C24H27F2NO3S — CID 146593528

IUPACmethyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3S[C@@H](C4C=CC=CC4)CC[C@@H]3C)cc2F)CC(=O)C1
InChIInChI=1S/C24H27F2NO3S/c1-15-8-9-22(16-6-4-3-5-7-16)31-27(15)14-17-10-21(26)19(11-20(17)25)24(23(29)30-2)12-18(28)13-24/h3-6,10-11,15-16,22H,7-9,12-14H2,1-2H3/t15-,16?,22+/m0/s1
InChIKeyIQCQXJPGQUWCRP-RYVCVBLFSA-N
MW447.55 g/mol
LogP4.87
Rot. Bonds5

About methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate

methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate (PubChem CID 146593528) has the molecular formula C24H27F2NO3S and a molecular weight of 447.55 g/mol. Its IUPAC name is methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate
PubChem CID146593528
Molecular FormulaC24H27F2NO3S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namemethyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3S[C@@H](C4C=CC=CC4)CC[C@@H]3C)cc2F)CC(=O)C1
InChIInChI=1S/C24H27F2NO3S/c1-15-8-9-22(16-6-4-3-5-7-16)31-27(15)14-17-10-21(26)19(11-20(17)25)24(23(29)30-2)12-18(28)13-24/h3-6,10-11,15-16,22H,7-9,12-14H2,1-2H3/t15-,16?,22+/m0/s1
InChIKeyIQCQXJPGQUWCRP-RYVCVBLFSA-N
XLogP4.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate (CID 146593528) is methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate is COC(=O)C1(c2cc(F)c(CN3S[C@@H](C4C=CC=CC4)CC[C@@H]3C)cc2F)CC(=O)C1.
What is the InChIKey of methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate?
The InChIKey is IQCQXJPGQUWCRP-RYVCVBLFSA-N. The full InChI is InChI=1S/C24H27F2NO3S/c1-15-8-9-22(16-6-4-3-5-7-16)31-27(15)14-17-10-21(26)19(11-20(17)25)24(23(29)30-2)12-18(28)13-24/h3-6,10-11,15-16,22H,7-9,12-14H2,1-2H3/t15-,16?,22+/m0/s1.
What are the key properties of methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate?
methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[(3S,6R)-6-cyclohexa-2,4-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 146593528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).