3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal

C13H13N3O4S — CID 87366957

IUPAC3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal
SMILESO=CCC[C@H]1CN(c2ccc3c(n2)NC(=O)CS3)C(=O)O1
InChIInChI=1S/C13H13N3O4S/c17-5-1-2-8-6-16(13(19)20-8)10-4-3-9-12(14-10)15-11(18)7-21-9/h3-5,8H,1-2,6-7H2,(H,14,15,18)/t8-/m0/s1
InChIKeyGYQQGBKJWBSTRD-QMMMGPOBSA-N
MW307.33 g/mol
LogP1.43
Rot. Bonds4

About 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal

3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal (PubChem CID 87366957) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal.

Molecular Properties

Compound Name3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal
PubChem CID87366957
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal
SMILESO=CCC[C@H]1CN(c2ccc3c(n2)NC(=O)CS3)C(=O)O1
InChIInChI=1S/C13H13N3O4S/c17-5-1-2-8-6-16(13(19)20-8)10-4-3-9-12(14-10)15-11(18)7-21-9/h3-5,8H,1-2,6-7H2,(H,14,15,18)/t8-/m0/s1
InChIKeyGYQQGBKJWBSTRD-QMMMGPOBSA-N
XLogP1.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]propanal
CID 87367134
5-[2-[[(3Z)-3-[1-(dimethylamino)ethylidene]-4-propan-2-ylidenecyclopentyl]methylamino]ethyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one;molecular hydrogen
CID 156862537
5-[2-[(1-amino-4-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]ethyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 156862476
2-amino-6-chloro-N-[3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
CID 90216287
(5R)-5-[3-[(5-chloro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)amino]propyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350157
formic acid;1-methyl-3-[2-[[(5R)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]ethyl]quinazoline-2,4-dione
CID 90216296
(5R)-5-[3-[[(3R)-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 90149689
formic acid;1-methyl-3-[2-[[2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]ethyl]quinazoline-2,4-dione
CID 90216297
(5R)-5-[3-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350984
(5S)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-propyl-1,3-oxazolidin-2-one
CID 123625224
5-(3-aminopropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66736987
(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 130303472

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal?
The IUPAC name of 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal (CID 87366957) is 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal.
What is the SMILES notation for 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal?
The canonical SMILES for 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal is O=CCC[C@H]1CN(c2ccc3c(n2)NC(=O)CS3)C(=O)O1.
What is the InChIKey of 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal?
The InChIKey is GYQQGBKJWBSTRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-5-1-2-8-6-16(13(19)20-8)10-4-3-9-12(14-10)15-11(18)7-21-9/h3-5,8H,1-2,6-7H2,(H,14,15,18)/t8-/m0/s1.
What are the key properties of 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal?
3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal has a molecular weight of 307.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-5-yl]propanal is sourced from PubChem (CID 87366957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).