4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole

C13H8ClF2N3OS — CID 56850111

IUPAC4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1ccnc(SC(F)(F)c2nc3c(Cl)cccc3o2)n1
InChIInChI=1S/C13H8ClF2N3OS/c1-7-5-6-17-12(18-7)21-13(15,16)11-19-10-8(14)3-2-4-9(10)20-11/h2-6H,1H3
InChIKeyKQEDOALLZZUVOS-UHFFFAOYSA-N
MW327.74 g/mol
LogP4.42
Rot. Bonds3

About 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole

4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 56850111) has the molecular formula C13H8ClF2N3OS and a molecular weight of 327.74 g/mol. Its IUPAC name is 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID56850111
Molecular FormulaC13H8ClF2N3OS
Molecular Weight327.74 g/mol
Exact Mass327.00
IUPAC Name4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1ccnc(SC(F)(F)c2nc3c(Cl)cccc3o2)n1
InChIInChI=1S/C13H8ClF2N3OS/c1-7-5-6-17-12(18-7)21-13(15,16)11-19-10-8(14)3-2-4-9(10)20-11/h2-6H,1H3
InChIKeyKQEDOALLZZUVOS-UHFFFAOYSA-N
XLogP4.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
CID 395772
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 395771
2-[(4-Ethylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 56655725
2-[Difluoro-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-7-methyl-1,3-benzoxazole
CID 56850108
7-Chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-1,3-benzoxazole
CID 56850109
2-[Difluoro-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-4-methyl-1,3-benzoxazole
CID 56850110
2-[Difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine
CID 56850112
2-[(4-Cyclopropylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 56850114
2-[Difluoro-(4-isopropylpyrimidin-2-yl)sulfanyl-methyl]-1,3-benzoxazole
CID 56850115
2-[1,3-Benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine
CID 56850243
2-[Difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanyl-methyl]-1,3-benzoxazole
CID 56850245
2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71577743

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole (CID 56850111) is 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole is Cc1ccnc(SC(F)(F)c2nc3c(Cl)cccc3o2)n1.
What is the InChIKey of 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is KQEDOALLZZUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3OS/c1-7-5-6-17-12(18-7)21-13(15,16)11-19-10-8(14)3-2-4-9(10)20-11/h2-6H,1H3.
What are the key properties of 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 327.74 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 56850111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).