5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

C21H22ClN3O3S — CID 90735116

IUPAC5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1
InChIKeyASHHWFNLAIDJGL-KRWDZBQOSA-N
MW431.95 g/mol
LogP3.98
Rot. Bonds5

About 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (PubChem CID 90735116) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
PubChem CID90735116
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1
InChIKeyASHHWFNLAIDJGL-KRWDZBQOSA-N
XLogP3.98
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The IUPAC name of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (CID 90735116) is 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The canonical SMILES for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is O=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S.
What is the InChIKey of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The InChIKey is ASHHWFNLAIDJGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide has a molecular weight of 431.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 90735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).