[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate

C13H13N5O8S — CID 57117343

IUPAC[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
SMILESNc1nc(C(N=O)C(=O)N[C@H]2CON(OC(=O)C3CCC(=O)O3)C2=O)cs1
InChIInChI=1S/C13H13N5O8S/c14-13-16-6(4-27-13)9(17-23)10(20)15-5-3-24-18(11(5)21)26-12(22)7-1-2-8(19)25-7/h4-5,7,9H,1-3H2,(H2,14,16)(H,15,20)/t5-,7?,9?/m0/s1
InChIKeyPXVDSWGPXBWUPO-OGOFNEAQSA-N
MW399.34 g/mol
LogP-1.04
Rot. Bonds6

About [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate

[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate (PubChem CID 57117343) has the molecular formula C13H13N5O8S and a molecular weight of 399.34 g/mol. Its IUPAC name is [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Name[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
PubChem CID57117343
Molecular FormulaC13H13N5O8S
Molecular Weight399.34 g/mol
Exact Mass399.05
IUPAC Name[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
SMILESNc1nc(C(N=O)C(=O)N[C@H]2CON(OC(=O)C3CCC(=O)O3)C2=O)cs1
InChIInChI=1S/C13H13N5O8S/c14-13-16-6(4-27-13)9(17-23)10(20)15-5-3-24-18(11(5)21)26-12(22)7-1-2-8(19)25-7/h4-5,7,9H,1-3H2,(H2,14,16)(H,15,20)/t5-,7?,9?/m0/s1
InChIKeyPXVDSWGPXBWUPO-OGOFNEAQSA-N
XLogP-1.04
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate with MolForge

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Related Compounds

disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
CID 19869025
[(4R)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57324356
[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57189884
[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methylsulfanyl-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57219880
2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide
CID 91255841
2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 123663078
methyl 5-oxooxolane-2-carboxylate
CID 558879
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57313573
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54424086
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 173385444
chloro 2-(2-amino-1,3-thiazol-4-yl)butanoate
CID 174643774
sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 23696138

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The IUPAC name of [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate (CID 57117343) is [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate.
What is the SMILES notation for [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The canonical SMILES for [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate is Nc1nc(C(N=O)C(=O)N[C@H]2CON(OC(=O)C3CCC(=O)O3)C2=O)cs1.
What is the InChIKey of [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
The InChIKey is PXVDSWGPXBWUPO-OGOFNEAQSA-N. The full InChI is InChI=1S/C13H13N5O8S/c14-13-16-6(4-27-13)9(17-23)10(20)15-5-3-24-18(11(5)21)26-12(22)7-1-2-8(19)25-7/h4-5,7,9H,1-3H2,(H2,14,16)(H,15,20)/t5-,7?,9?/m0/s1.
What are the key properties of [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate?
[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate has a molecular weight of 399.34 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate is sourced from PubChem (CID 57117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).