5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole

C17H15N3O2S2 — CID 12781935

IUPAC5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole
SMILESS=C=Nc1ccc2oc(-c3ccc(CN4CCOCC4)s3)nc2c1
InChIInChI=1S/C17H15N3O2S2/c23-11-18-12-1-3-15-14(9-12)19-17(22-15)16-4-2-13(24-16)10-20-5-7-21-8-6-20/h1-4,9H,5-8,10H2
InChIKeyFCVPFSGSPSWYGV-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.12
Rot. Bonds4

About 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole

5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole (PubChem CID 12781935) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole
PubChem CID12781935
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole
SMILESS=C=Nc1ccc2oc(-c3ccc(CN4CCOCC4)s3)nc2c1
InChIInChI=1S/C17H15N3O2S2/c23-11-18-12-1-3-15-14(9-12)19-17(22-15)16-4-2-13(24-16)10-20-5-7-21-8-6-20/h1-4,9H,5-8,10H2
InChIKeyFCVPFSGSPSWYGV-UHFFFAOYSA-N
XLogP4.12
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole (CID 12781935) is 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole is S=C=Nc1ccc2oc(-c3ccc(CN4CCOCC4)s3)nc2c1.
What is the InChIKey of 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is FCVPFSGSPSWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c23-11-18-12-1-3-15-14(9-12)19-17(22-15)16-4-2-13(24-16)10-20-5-7-21-8-6-20/h1-4,9H,5-8,10H2.
What are the key properties of 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole?
5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 357.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 12781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).