2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole

C16H12ClNOS — CID 9038906

IUPAC2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole
SMILESCSc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H12ClNOS/c1-20-12-8-6-11(7-9-12)10-13(17)16-18-14-4-2-3-5-15(14)19-16/h2-10H,1H3/b13-10-
InChIKeyNXJQQSQSJFBLLI-RAXLEYEMSA-N
MW301.80 g/mol
LogP5.29
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole

2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole (PubChem CID 9038906) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole
PubChem CID9038906
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole
SMILESCSc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H12ClNOS/c1-20-12-8-6-11(7-9-12)10-13(17)16-18-14-4-2-3-5-15(14)19-16/h2-10H,1H3/b13-10-
InChIKeyNXJQQSQSJFBLLI-RAXLEYEMSA-N
XLogP5.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-1,3-benzoxazole
CID 9038895
2-[(Z)-2-(3-bromophenyl)-1-chloroethenyl]-1,3-benzoxazole
CID 9038876
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
CID 9039035
2-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-1,3-benzoxazole
CID 9038828
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
2-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-benzoxazole
CID 9039150
2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole
CID 127265013
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9035610
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole (CID 9038906) is 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole is CSc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole?
The InChIKey is NXJQQSQSJFBLLI-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-20-12-8-6-11(7-9-12)10-13(17)16-18-14-4-2-3-5-15(14)19-16/h2-10H,1H3/b13-10-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole?
2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole has a molecular weight of 301.80 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 9038906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).