2-(3-methyloxiran-2-yl)-1,3-benzothiazole

C10H9NOS — CID 72744188

IUPAC2-(3-methyloxiran-2-yl)-1,3-benzothiazole
SMILESCC1OC1c1nc2ccccc2s1
InChIInChI=1S/C10H9NOS/c1-6-9(12-6)10-11-7-4-2-3-5-8(7)13-10/h2-6,9H,1H3
InChIKeyWZAUCJNGCNVXIP-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.76
Rot. Bonds1

About 2-(3-methyloxiran-2-yl)-1,3-benzothiazole

2-(3-methyloxiran-2-yl)-1,3-benzothiazole (PubChem CID 72744188) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(3-methyloxiran-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-methyloxiran-2-yl)-1,3-benzothiazole
PubChem CID72744188
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name2-(3-methyloxiran-2-yl)-1,3-benzothiazole
SMILESCC1OC1c1nc2ccccc2s1
InChIInChI=1S/C10H9NOS/c1-6-9(12-6)10-11-7-4-2-3-5-8(7)13-10/h2-6,9H,1H3
InChIKeyWZAUCJNGCNVXIP-UHFFFAOYSA-N
XLogP2.76
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374
2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
CID 118351557
3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
CID 66218429
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-1,3-benzothiazole
CID 129361833
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
5-(1,3-benzothiazol-2-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 66244127
6-(1,3-benzothiazol-2-yl)morpholin-2-amine
CID 175499040
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxiran-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-methyloxiran-2-yl)-1,3-benzothiazole (CID 72744188) is 2-(3-methyloxiran-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-methyloxiran-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-methyloxiran-2-yl)-1,3-benzothiazole is CC1OC1c1nc2ccccc2s1.
What is the InChIKey of 2-(3-methyloxiran-2-yl)-1,3-benzothiazole?
The InChIKey is WZAUCJNGCNVXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-9(12-6)10-11-7-4-2-3-5-8(7)13-10/h2-6,9H,1H3.
What are the key properties of 2-(3-methyloxiran-2-yl)-1,3-benzothiazole?
2-(3-methyloxiran-2-yl)-1,3-benzothiazole has a molecular weight of 191.25 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxiran-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 72744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).