5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole

C14H9N3OS — CID 12781881

IUPAC5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole
SMILESCc1cc2oc(-c3cccnc3)nc2cc1N=C=S
InChIInChI=1S/C14H9N3OS/c1-9-5-13-12(6-11(9)16-8-19)17-14(18-13)10-3-2-4-15-7-10/h2-7H,1H3
InChIKeyCSMLWKSUDBDIRI-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.93
Rot. Bonds2

About 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole

5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole (PubChem CID 12781881) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole
PubChem CID12781881
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole
SMILESCc1cc2oc(-c3cccnc3)nc2cc1N=C=S
InChIInChI=1S/C14H9N3OS/c1-9-5-13-12(6-11(9)16-8-19)17-14(18-13)10-3-2-4-15-7-10/h2-7H,1H3
InChIKeyCSMLWKSUDBDIRI-UHFFFAOYSA-N
XLogP3.93
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-6-methyl-2-pyridin-3-yl-1,3-benzoxazole?
The IUPAC name of 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole (CID 12781881) is 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole?
The canonical SMILES for 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole is Cc1cc2oc(-c3cccnc3)nc2cc1N=C=S.
What is the InChIKey of 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole?
The InChIKey is CSMLWKSUDBDIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c1-9-5-13-12(6-11(9)16-8-19)17-14(18-13)10-3-2-4-15-7-10/h2-7H,1H3.
What are the key properties of 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole?
5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 267.31 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-6-methyl-2-pyridin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 12781881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).