6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one

C10H6N2O2S2 — CID 116889686

IUPAC6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3nc(S)cs3)cc2o1
InChIInChI=1S/C10H6N2O2S2/c13-10-11-6-2-1-5(3-7(6)14-10)9-12-8(15)4-16-9/h1-4,15H,(H,11,13)
InChIKeyNMMKKLVAGRJOEX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.53
Rot. Bonds1

About 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one

6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 116889686) has the molecular formula C10H6N2O2S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
PubChem CID116889686
Molecular FormulaC10H6N2O2S2
Molecular Weight250.30 g/mol
Exact Mass249.99
IUPAC Name6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3nc(S)cs3)cc2o1
InChIInChI=1S/C10H6N2O2S2/c13-10-11-6-2-1-5(3-7(6)14-10)9-12-8(15)4-16-9/h1-4,15H,(H,11,13)
InChIKeyNMMKKLVAGRJOEX-UHFFFAOYSA-N
XLogP2.53
TPSA58.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one
CID 82360074
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685
6-pyridin-3-yl-3H-1,3-benzoxazol-2-one
CID 58255623
6-(5-amino-6-methylimidazo[2,1-b][1,3]thiazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 82068607
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(2-methylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116869188
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476
6-[2-(piperidin-3-ylamino)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 167799143
6-[2-(methylamino)-1,3-oxazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116832547

Frequently Asked Questions

What is the IUPAC name of 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one (CID 116889686) is 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(-c3nc(S)cs3)cc2o1.
What is the InChIKey of 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is NMMKKLVAGRJOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2S2/c13-10-11-6-2-1-5(3-7(6)14-10)9-12-8(15)4-16-9/h1-4,15H,(H,11,13).
What are the key properties of 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one?
6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116889686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).