methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate

C18H20N2O5S — CID 163217801

IUPACmethyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ncc(C)s2)c2c(c1)N(CC(C)(C)O)C(=O)CO2
InChIInChI=1S/C18H20N2O5S/c1-10-7-19-16(26-10)12-5-11(17(22)24-4)6-13-15(12)25-8-14(21)20(13)9-18(2,3)23/h5-7,23H,8-9H2,1-4H3
InChIKeyXUJHPSAZGQCXTE-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 163217801) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID163217801
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ncc(C)s2)c2c(c1)N(CC(C)(C)O)C(=O)CO2
InChIInChI=1S/C18H20N2O5S/c1-10-7-19-16(26-10)12-5-11(17(22)24-4)6-13-15(12)25-8-14(21)20(13)9-18(2,3)23/h5-7,23H,8-9H2,1-4H3
InChIKeyXUJHPSAZGQCXTE-UHFFFAOYSA-N
XLogP2.40
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate (CID 163217801) is methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc(-c2ncc(C)s2)c2c(c1)N(CC(C)(C)O)C(=O)CO2.
What is the InChIKey of methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is XUJHPSAZGQCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10-7-19-16(26-10)12-5-11(17(22)24-4)6-13-15(12)25-8-14(21)20(13)9-18(2,3)23/h5-7,23H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-2-methylpropyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 163217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).