methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate

C26H28BrFN2O5S — CID 118866835

IUPACmethyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate
SMILESCOC(=O)C1=CC(C)(c2cc(Br)ccc2F)N=C(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)S1
InChIInChI=1S/C26H28BrFN2O5S/c1-25(2,3)35-24(32)30(15-16-7-10-18(33-5)11-8-16)23-29-26(4,14-21(36-23)22(31)34-6)19-13-17(27)9-12-20(19)28/h7-14H,15H2,1-6H3
InChIKeyLVSPVTAZLYZRRH-UHFFFAOYSA-N
MW579.49 g/mol
LogP6.41
Rot. Bonds5

About methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate

methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate (PubChem CID 118866835) has the molecular formula C26H28BrFN2O5S and a molecular weight of 579.49 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate
PubChem CID118866835
Molecular FormulaC26H28BrFN2O5S
Molecular Weight579.49 g/mol
Exact Mass578.09
IUPAC Namemethyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate
SMILESCOC(=O)C1=CC(C)(c2cc(Br)ccc2F)N=C(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)S1
InChIInChI=1S/C26H28BrFN2O5S/c1-25(2,3)35-24(32)30(15-16-7-10-18(33-5)11-8-16)23-29-26(4,14-21(36-23)22(31)34-6)19-13-17(27)9-12-20(19)28/h7-14H,15H2,1-6H3
InChIKeyLVSPVTAZLYZRRH-UHFFFAOYSA-N
XLogP6.41
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate (CID 118866835) is methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate is COC(=O)C1=CC(C)(c2cc(Br)ccc2F)N=C(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)S1.
What is the InChIKey of methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate?
The InChIKey is LVSPVTAZLYZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O5S/c1-25(2,3)35-24(32)30(15-16-7-10-18(33-5)11-8-16)23-29-26(4,14-21(36-23)22(31)34-6)19-13-17(27)9-12-20(19)28/h7-14H,15H2,1-6H3.
What are the key properties of methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate?
methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate has a molecular weight of 579.49 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 118866835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).