[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid

C18H17FN6O4S — CID 87722781

IUPAC[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid
SMILESO=C(O)N(S)CC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H17FN6O4S/c19-15-6-12(24-9-13(29-18(24)28)10-25(30)17(26)27)2-3-14(15)16-20-7-11(22-16)8-23-5-1-4-21-23/h1-7,13,30H,8-10H2,(H,20,22)(H,26,27)
InChIKeyCJNFEGKTCXSYLS-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.61
Rot. Bonds6

About [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid

[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid (PubChem CID 87722781) has the molecular formula C18H17FN6O4S and a molecular weight of 432.44 g/mol. Its IUPAC name is [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid.

Molecular Properties

Compound Name[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid
PubChem CID87722781
Molecular FormulaC18H17FN6O4S
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid
SMILESO=C(O)N(S)CC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H17FN6O4S/c19-15-6-12(24-9-13(29-18(24)28)10-25(30)17(26)27)2-3-14(15)16-20-7-11(22-16)8-23-5-1-4-21-23/h1-7,13,30H,8-10H2,(H,20,22)(H,26,27)
InChIKeyCJNFEGKTCXSYLS-UHFFFAOYSA-N
XLogP2.61
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid?
The IUPAC name of [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid (CID 87722781) is [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid.
What is the SMILES notation for [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid?
The canonical SMILES for [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid is O=C(O)N(S)CC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid?
The InChIKey is CJNFEGKTCXSYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4S/c19-15-6-12(24-9-13(29-18(24)28)10-25(30)17(26)27)2-3-14(15)16-20-7-11(22-16)8-23-5-1-4-21-23/h1-7,13,30H,8-10H2,(H,20,22)(H,26,27).
What are the key properties of [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid?
[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid has a molecular weight of 432.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid is sourced from PubChem (CID 87722781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).