1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C17H14ClNO3S — CID 671388

IUPAC1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H14ClNO3S/c1-10(20)11-3-5-15(21-2)12(7-11)9-23-17-19-14-8-13(18)4-6-16(14)22-17/h3-8H,9H2,1-2H3
InChIKeyPRFVQULPQIEXCV-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.98
Rot. Bonds5

About 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 671388) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID671388
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H14ClNO3S/c1-10(20)11-3-5-15(21-2)12(7-11)9-23-17-19-14-8-13(18)4-6-16(14)22-17/h3-8H,9H2,1-2H3
InChIKeyPRFVQULPQIEXCV-UHFFFAOYSA-N
XLogP4.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 671388) is 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is PRFVQULPQIEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-10(20)11-3-5-15(21-2)12(7-11)9-23-17-19-14-8-13(18)4-6-16(14)22-17/h3-8H,9H2,1-2H3.
What are the key properties of 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 347.82 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 671388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).