6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C15H14ClNO2S — CID 79809055

IUPAC6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)c3cscc3C)ccc21
InChIInChI=1S/C15H14ClNO2S/c1-3-17-12-5-4-10(6-13(12)19-15(17)18)14(16)11-8-20-7-9(11)2/h4-8,14H,3H2,1-2H3
InChIKeyKBSPOJZHWUBDQT-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.31
Rot. Bonds3

About 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 79809055) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID79809055
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)c3cscc3C)ccc21
InChIInChI=1S/C15H14ClNO2S/c1-3-17-12-5-4-10(6-13(12)19-15(17)18)14(16)11-8-20-7-9(11)2/h4-8,14H,3H2,1-2H3
InChIKeyKBSPOJZHWUBDQT-UHFFFAOYSA-N
XLogP4.31
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79976593
3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
CID 62301115
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299881
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300930
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
CID 106855620

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 79809055) is 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Cl)c3cscc3C)ccc21.
What is the InChIKey of 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is KBSPOJZHWUBDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-3-17-12-5-4-10(6-13(12)19-15(17)18)14(16)11-8-20-7-9(11)2/h4-8,14H,3H2,1-2H3.
What are the key properties of 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 307.80 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 79809055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).