(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone

C13H12N2O2S — CID 71987116

IUPAC(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)c1cscn1
InChIInChI=1S/C13H12N2O2S/c1-9-6-17-12-5-3-2-4-11(12)15(9)13(16)10-7-18-8-14-10/h2-5,7-9H,6H2,1H3
InChIKeyAWSCGMHCQOQGIJ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.57
Rot. Bonds1

About (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone

(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 71987116) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID71987116
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)c1cscn1
InChIInChI=1S/C13H12N2O2S/c1-9-6-17-12-5-3-2-4-11(12)15(9)13(16)10-7-18-8-14-10/h2-5,7-9H,6H2,1H3
InChIKeyAWSCGMHCQOQGIJ-UHFFFAOYSA-N
XLogP2.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone (CID 71987116) is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone is CC1COc2ccccc2N1C(=O)c1cscn1.
What is the InChIKey of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is AWSCGMHCQOQGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-6-17-12-5-3-2-4-11(12)15(9)13(16)10-7-18-8-14-10/h2-5,7-9H,6H2,1H3.
What are the key properties of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 260.32 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71987116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).