(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C16H17FN2O5S2 — CID 2506202

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cs1
InChIInChI=1S/C16H17FN2O5S2/c1-11-18-13(10-25-11)9-24-16(20)12-2-3-14(17)15(8-12)26(21,22)19-4-6-23-7-5-19/h2-3,8,10H,4-7,9H2,1H3
InChIKeyJEWWYTIGZSNOEV-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.97
Rot. Bonds5

About (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2506202) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2506202
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cs1
InChIInChI=1S/C16H17FN2O5S2/c1-11-18-13(10-25-11)9-24-16(20)12-2-3-14(17)15(8-12)26(21,22)19-4-6-23-7-5-19/h2-3,8,10H,4-7,9H2,1H3
InChIKeyJEWWYTIGZSNOEV-UHFFFAOYSA-N
XLogP1.97
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2506202) is (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1nc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JEWWYTIGZSNOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c1-11-18-13(10-25-11)9-24-16(20)12-2-3-14(17)15(8-12)26(21,22)19-4-6-23-7-5-19/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 400.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2506202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).