5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C15H14ClFN4OS — CID 121331380

IUPAC5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(F)c(Cl)cc(-c3nccs3)c2o1
InChIInChI=1S/C15H14ClFN4OS/c1-8-7-18-2-4-21(8)15-20-12-11(17)10(16)6-9(13(12)22-15)14-19-3-5-23-14/h3,5-6,8,18H,2,4,7H2,1H3
InChIKeyIYSPAOZSVQQOBV-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.54
Rot. Bonds2

About 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 121331380) has the molecular formula C15H14ClFN4OS and a molecular weight of 352.82 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID121331380
Molecular FormulaC15H14ClFN4OS
Molecular Weight352.82 g/mol
Exact Mass352.06
IUPAC Name5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(F)c(Cl)cc(-c3nccs3)c2o1
InChIInChI=1S/C15H14ClFN4OS/c1-8-7-18-2-4-21(8)15-20-12-11(17)10(16)6-9(13(12)22-15)14-19-3-5-23-14/h3,5-6,8,18H,2,4,7H2,1H3
InChIKeyIYSPAOZSVQQOBV-UHFFFAOYSA-N
XLogP3.54
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 121331380) is 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is CC1CNCCN1c1nc2c(F)c(Cl)cc(-c3nccs3)c2o1.
What is the InChIKey of 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is IYSPAOZSVQQOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4OS/c1-8-7-18-2-4-21(8)15-20-12-11(17)10(16)6-9(13(12)22-15)14-19-3-5-23-14/h3,5-6,8,18H,2,4,7H2,1H3.
What are the key properties of 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 352.82 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 121331380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).