5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole

C20H14ClNO2S — CID 2442900

IUPAC5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIInChI=1S/C20H14ClNO2S/c21-15-9-10-19-18(12-15)22-20(24-19)25-13-14-5-4-8-17(11-14)23-16-6-2-1-3-7-16/h1-12H,13H2
InChIKeyQGTNPKNDRNNQBH-UHFFFAOYSA-N
MW367.86 g/mol
LogP6.57
Rot. Bonds5

About 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole

5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 2442900) has the molecular formula C20H14ClNO2S and a molecular weight of 367.86 g/mol. Its IUPAC name is 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID2442900
Molecular FormulaC20H14ClNO2S
Molecular Weight367.86 g/mol
Exact Mass367.04
IUPAC Name5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIInChI=1S/C20H14ClNO2S/c21-15-9-10-19-18(12-15)22-20(24-19)25-13-14-5-4-8-17(11-14)23-16-6-2-1-3-7-16/h1-12H,13H2
InChIKeyQGTNPKNDRNNQBH-UHFFFAOYSA-N
XLogP6.57
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 682803
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
5-chloro-2-phenylsulfanyl-1,3-benzoxazole
CID 102425567
5-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 51208985
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
CID 2493472
5-chloro-2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 55318268
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
6-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 166338015
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole (CID 2442900) is 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole is Clc1ccc2oc(SCc3cccc(Oc4ccccc4)c3)nc2c1.
What is the InChIKey of 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is QGTNPKNDRNNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO2S/c21-15-9-10-19-18(12-15)22-20(24-19)25-13-14-5-4-8-17(11-14)23-16-6-2-1-3-7-16/h1-12H,13H2.
What are the key properties of 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 367.86 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 2442900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).