(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one

C17H16N4O2S — CID 59120535

IUPAC(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4nccs4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N4O2S/c1-18-17(6-7-17)12-2-4-13(5-3-12)21-11-14(23-16(21)22)10-20-15-19-8-9-24-15/h2-5,8-9,14H,6-7,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyBTEIPAPVOKYAIC-AWEZNQCLSA-N
MW340.41 g/mol
LogP3.49
Rot. Bonds5

About (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 59120535) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID59120535
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4nccs4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N4O2S/c1-18-17(6-7-17)12-2-4-13(5-3-12)21-11-14(23-16(21)22)10-20-15-19-8-9-24-15/h2-5,8-9,14H,6-7,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyBTEIPAPVOKYAIC-AWEZNQCLSA-N
XLogP3.49
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120531
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120549
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120560
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrazine-2-carboxamide
CID 20616720
1-[4-[(5S)-2-oxo-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 20616594
4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 76734392
1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 59120602
(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[[4-(nitrosomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 90990695
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59120534
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
CID 90956136
N-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 23441483

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one (CID 59120535) is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3C[C@H](CNc4nccs4)OC3=O)cc2)CC1.
What is the InChIKey of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is BTEIPAPVOKYAIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-18-17(6-7-17)12-2-4-13(5-3-12)21-11-14(23-16(21)22)10-20-15-19-8-9-24-15/h2-5,8-9,14H,6-7,10-11H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 340.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59120535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).