2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole

C17H12N2OS2 — CID 9484079

IUPAC2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESc1ccc(-c2csc(SCc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)14-10-21-17(19-14)22-11-16-18-13-8-4-5-9-15(13)20-16/h1-10H,11H2
InChIKeyBLJWCAKUSZYOAN-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.24
Rot. Bonds4

About 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole

2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 9484079) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID9484079
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESc1ccc(-c2csc(SCc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)14-10-21-17(19-14)22-11-16-18-13-8-4-5-9-15(13)20-16/h1-10H,11H2
InChIKeyBLJWCAKUSZYOAN-UHFFFAOYSA-N
XLogP5.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759
2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29351676
4-phenyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-thiazole
CID 71899247
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-[(5-methylsulfonylfuran-2-yl)methylsulfanyl]-4-phenyl-1,3-thiazole
CID 166367974
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
5-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiadiazole
CID 33001886
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 67771453
4-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-amine
CID 15752390
1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 21478143
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole (CID 9484079) is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole is c1ccc(-c2csc(SCc3nc4ccccc4o3)n2)cc1.
What is the InChIKey of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is BLJWCAKUSZYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)14-10-21-17(19-14)22-11-16-18-13-8-4-5-9-15(13)20-16/h1-10H,11H2.
What are the key properties of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 324.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 9484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).