5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole

C16H12ClNO3S — CID 134065815

IUPAC5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SC3(c4ccccc4)OCCO3)nc2c1
InChIInChI=1S/C16H12ClNO3S/c17-12-6-7-14-13(10-12)18-15(21-14)22-16(19-8-9-20-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyORNPLAGETVOOPH-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.43
Rot. Bonds3

About 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole

5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole (PubChem CID 134065815) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole
PubChem CID134065815
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SC3(c4ccccc4)OCCO3)nc2c1
InChIInChI=1S/C16H12ClNO3S/c17-12-6-7-14-13(10-12)18-15(21-14)22-16(19-8-9-20-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyORNPLAGETVOOPH-UHFFFAOYSA-N
XLogP4.43
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-phenylsulfanyl-1,3-benzoxazole
CID 102425567
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975888
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 2442900
5-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 51208985
(2R)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 94193863
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
(R)-(5-chloro-1,3-benzoxazol-2-yl)-phenylmethanol
CID 92965984

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole (CID 134065815) is 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole is Clc1ccc2oc(SC3(c4ccccc4)OCCO3)nc2c1.
What is the InChIKey of 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole?
The InChIKey is ORNPLAGETVOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-12-6-7-14-13(10-12)18-15(21-14)22-16(19-8-9-20-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole?
5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole has a molecular weight of 333.80 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 134065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).