(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide

C18H18ClN3O3S — CID 11494872

IUPAC(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C(=S)O[C@@H](c2ccc(Cl)nc2)[C@H]1C
InChIInChI=1S/C18H18ClN3O3S/c1-3-24-14-7-5-4-6-13(14)21-17(23)22-11(2)16(25-18(22)26)12-8-9-15(19)20-10-12/h4-11,16H,3H2,1-2H3,(H,21,23)/t11-,16-/m1/s1
InChIKeyFAMKUDBNCYFCRQ-BDJLRTHQSA-N
MW391.88 g/mol
LogP4.41
Rot. Bonds4

About (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide

(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide (PubChem CID 11494872) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide
PubChem CID11494872
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C(=S)O[C@@H](c2ccc(Cl)nc2)[C@H]1C
InChIInChI=1S/C18H18ClN3O3S/c1-3-24-14-7-5-4-6-13(14)21-17(23)22-11(2)16(25-18(22)26)12-8-9-15(19)20-10-12/h4-11,16H,3H2,1-2H3,(H,21,23)/t11-,16-/m1/s1
InChIKeyFAMKUDBNCYFCRQ-BDJLRTHQSA-N
XLogP4.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide (CID 11494872) is (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide is CCOc1ccccc1NC(=O)N1C(=S)O[C@@H](c2ccc(Cl)nc2)[C@H]1C.
What is the InChIKey of (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide?
The InChIKey is FAMKUDBNCYFCRQ-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-3-24-14-7-5-4-6-13(14)21-17(23)22-11(2)16(25-18(22)26)12-8-9-15(19)20-10-12/h4-11,16H,3H2,1-2H3,(H,21,23)/t11-,16-/m1/s1.
What are the key properties of (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide?
(4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide has a molecular weight of 391.88 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(6-chloro-3-pyridinyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 11494872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).