5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one

C13H12N2O3S — CID 84595830

IUPAC5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one
SMILESCc1ncc(COc2cccc3c2NC(=O)CO3)s1
InChIInChI=1S/C13H12N2O3S/c1-8-14-5-9(19-8)6-17-10-3-2-4-11-13(10)15-12(16)7-18-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJKLFZRWJLBSMFU-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.36
Rot. Bonds3

About 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one

5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 84595830) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one
PubChem CID84595830
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one
SMILESCc1ncc(COc2cccc3c2NC(=O)CO3)s1
InChIInChI=1S/C13H12N2O3S/c1-8-14-5-9(19-8)6-17-10-3-2-4-11-13(10)15-12(16)7-18-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJKLFZRWJLBSMFU-UHFFFAOYSA-N
XLogP2.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one (CID 84595830) is 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one is Cc1ncc(COc2cccc3c2NC(=O)CO3)s1.
What is the InChIKey of 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is JKLFZRWJLBSMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-14-5-9(19-8)6-17-10-3-2-4-11-13(10)15-12(16)7-18-11/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one?
5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 276.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84595830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).