2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol

C11H8N2OS2 — CID 116889685

IUPAC2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
SMILESCc1nc2cc(-c3nc(S)cs3)ccc2o1
InChIInChI=1S/C11H8N2OS2/c1-6-12-8-4-7(2-3-9(8)14-6)11-13-10(15)5-16-11/h2-5,15H,1H3
InChIKeyYIMOYVCNTBKTKP-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.55
Rot. Bonds1

About 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol

2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol (PubChem CID 116889685) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
PubChem CID116889685
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
SMILESCc1nc2cc(-c3nc(S)cs3)ccc2o1
InChIInChI=1S/C11H8N2OS2/c1-6-12-8-4-7(2-3-9(8)14-6)11-13-10(15)5-16-11/h2-5,15H,1H3
InChIKeyYIMOYVCNTBKTKP-UHFFFAOYSA-N
XLogP3.55
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-4-yl]hydrazine
CID 116892127
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
CID 116888966
2-amino-4-(2-methyl-1,3-benzoxazol-5-yl)phenol
CID 58946383
2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968865
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol?
The IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol (CID 116889685) is 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol is Cc1nc2cc(-c3nc(S)cs3)ccc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol?
The InChIKey is YIMOYVCNTBKTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c1-6-12-8-4-7(2-3-9(8)14-6)11-13-10(15)5-16-11/h2-5,15H,1H3.
What are the key properties of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol?
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol has a molecular weight of 248.33 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol is sourced from PubChem (CID 116889685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).