(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C27H26N8O5S — CID 66751507

IUPAC(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ncnc(O[C@H]3CN(C[C@@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C[C@@H]3n3ccnn3)c2c1
InChIInChI=1S/C27H26N8O5S/c1-38-17-3-4-20-19(9-17)26(29-15-28-20)40-23-13-33(12-22(23)35-7-6-30-32-35)10-18-11-34(27(37)39-18)16-2-5-24-21(8-16)31-25(36)14-41-24/h2-9,15,18,22-23H,10-14H2,1H3,(H,31,36)/t18-,22+,23+/m1/s1
InChIKeyNAPGCUJNHRZWEU-LEOXJPRUSA-N
MW574.62 g/mol
LogP2.60
Rot. Bonds7

About (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66751507) has the molecular formula C27H26N8O5S and a molecular weight of 574.62 g/mol. Its IUPAC name is (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID66751507
Molecular FormulaC27H26N8O5S
Molecular Weight574.62 g/mol
Exact Mass574.17
IUPAC Name(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ncnc(O[C@H]3CN(C[C@@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C[C@@H]3n3ccnn3)c2c1
InChIInChI=1S/C27H26N8O5S/c1-38-17-3-4-20-19(9-17)26(29-15-28-20)40-23-13-33(12-22(23)35-7-6-30-32-35)10-18-11-34(27(37)39-18)16-2-5-24-21(8-16)31-25(36)14-41-24/h2-9,15,18,22-23H,10-14H2,1H3,(H,31,36)/t18-,22+,23+/m1/s1
InChIKeyNAPGCUJNHRZWEU-LEOXJPRUSA-N
XLogP2.60
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66751507) is (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccc2ncnc(O[C@H]3CN(C[C@@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C[C@@H]3n3ccnn3)c2c1.
What is the InChIKey of (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is NAPGCUJNHRZWEU-LEOXJPRUSA-N. The full InChI is InChI=1S/C27H26N8O5S/c1-38-17-3-4-20-19(9-17)26(29-15-28-20)40-23-13-33(12-22(23)35-7-6-30-32-35)10-18-11-34(27(37)39-18)16-2-5-24-21(8-16)31-25(36)14-41-24/h2-9,15,18,22-23H,10-14H2,1H3,(H,31,36)/t18-,22+,23+/m1/s1.
What are the key properties of (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 574.62 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(3S,4S)-3-(6-methoxyquinazolin-4-yl)oxy-4-(triazol-1-yl)pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66751507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).