5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione

C22H18Cl2N4O5S — CID 71607890

IUPAC5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione
SMILESO=C1CSc2ccc(N3C[C@H](CCCn4c(=O)[nH]c5c(Cl)ccc(Cl)c5c4=O)OC3=O)cc2N1
InChIInChI=1S/C22H18Cl2N4O5S/c23-13-4-5-14(24)19-18(13)20(30)27(21(31)26-19)7-1-2-12-9-28(22(32)33-12)11-3-6-16-15(8-11)25-17(29)10-34-16/h3-6,8,12H,1-2,7,9-10H2,(H,25,29)(H,26,31)/t12-/m0/s1
InChIKeyALVBWHFXTKWDOH-LBPRGKRZSA-N
MW521.38 g/mol
LogP3.85
Rot. Bonds5

About 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione

5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione (PubChem CID 71607890) has the molecular formula C22H18Cl2N4O5S and a molecular weight of 521.38 g/mol. Its IUPAC name is 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione
PubChem CID71607890
Molecular FormulaC22H18Cl2N4O5S
Molecular Weight521.38 g/mol
Exact Mass520.04
IUPAC Name5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione
SMILESO=C1CSc2ccc(N3C[C@H](CCCn4c(=O)[nH]c5c(Cl)ccc(Cl)c5c4=O)OC3=O)cc2N1
InChIInChI=1S/C22H18Cl2N4O5S/c23-13-4-5-14(24)19-18(13)20(30)27(21(31)26-19)7-1-2-12-9-28(22(32)33-12)11-3-6-16-15(8-11)25-17(29)10-34-16/h3-6,8,12H,1-2,7,9-10H2,(H,25,29)(H,26,31)/t12-/m0/s1
InChIKeyALVBWHFXTKWDOH-LBPRGKRZSA-N
XLogP3.85
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione (CID 71607890) is 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione is O=C1CSc2ccc(N3C[C@H](CCCn4c(=O)[nH]c5c(Cl)ccc(Cl)c5c4=O)OC3=O)cc2N1.
What is the InChIKey of 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione?
The InChIKey is ALVBWHFXTKWDOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5S/c23-13-4-5-14(24)19-18(13)20(30)27(21(31)26-19)7-1-2-12-9-28(22(32)33-12)11-3-6-16-15(8-11)25-17(29)10-34-16/h3-6,8,12H,1-2,7,9-10H2,(H,25,29)(H,26,31)/t12-/m0/s1.
What are the key properties of 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione?
5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione has a molecular weight of 521.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 71607890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).