2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C16H13ClN2O3S — CID 4021784

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-21-12-5-3-11(4-6-12)18-15(20)9-23-16-19-13-8-10(17)2-7-14(13)22-16/h2-8H,9H2,1H3,(H,18,20)
InChIKeyLRROYYZVEITIOC-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.22
Rot. Bonds5

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4021784) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4021784
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-21-12-5-3-11(4-6-12)18-15(20)9-23-16-19-13-8-10(17)2-7-14(13)22-16/h2-8H,9H2,1H3,(H,18,20)
InChIKeyLRROYYZVEITIOC-UHFFFAOYSA-N
XLogP4.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 5201245
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 4573662
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 90486799
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2379808
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126347349
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4021784) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LRROYYZVEITIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-21-12-5-3-11(4-6-12)18-15(20)9-23-16-19-13-8-10(17)2-7-14(13)22-16/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 348.81 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4021784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).