5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole

C19H18ClN3O3S2 — CID 53493257

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
SMILESCS(=O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H18ClN3O3S2/c1-28(24)16-5-2-13(10-22-16)17-19(27-15-4-3-14(20)11-21-15)26-18(23-17)12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3
InChIKeyDCAPZRXRGZGFSV-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.57
Rot. Bonds5

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole (PubChem CID 53493257) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
PubChem CID53493257
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
SMILESCS(=O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H18ClN3O3S2/c1-28(24)16-5-2-13(10-22-16)17-19(27-15-4-3-14(20)11-21-15)26-18(23-17)12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3
InChIKeyDCAPZRXRGZGFSV-UHFFFAOYSA-N
XLogP4.57
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole (CID 53493257) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole is CS(=O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole?
The InChIKey is DCAPZRXRGZGFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-28(24)16-5-2-13(10-22-16)17-19(27-15-4-3-14(20)11-21-15)26-18(23-17)12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole has a molecular weight of 435.96 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole is sourced from PubChem (CID 53493257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).