6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine

C8H5N3OS — CID 22446631

IUPAC6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1nc2cc(N=C=O)cnc2s1
InChIInChI=1S/C8H5N3OS/c1-5-11-7-2-6(10-4-12)3-9-8(7)13-5/h2-3H,1H3
InChIKeyWRYYFHUIVJFEKJ-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.97
Rot. Bonds1

About 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine

6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 22446631) has the molecular formula C8H5N3OS and a molecular weight of 191.22 g/mol. Its IUPAC name is 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine
PubChem CID22446631
Molecular FormulaC8H5N3OS
Molecular Weight191.22 g/mol
Exact Mass191.02
IUPAC Name6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1nc2cc(N=C=O)cnc2s1
InChIInChI=1S/C8H5N3OS/c1-5-11-7-2-6(10-4-12)3-9-8(7)13-5/h2-3H,1H3
InChIKeyWRYYFHUIVJFEKJ-UHFFFAOYSA-N
XLogP1.97
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine (CID 22446631) is 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine is Cc1nc2cc(N=C=O)cnc2s1.
What is the InChIKey of 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is WRYYFHUIVJFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3OS/c1-5-11-7-2-6(10-4-12)3-9-8(7)13-5/h2-3H,1H3.
What are the key properties of 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine?
6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 191.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-methyl-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 22446631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).