(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine

C13H14N2OS — CID 124576110

IUPAC(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1COc2ccccc2N1Cc1nccs1
InChIInChI=1S/C13H14N2OS/c1-10-9-16-12-5-3-2-4-11(12)15(10)8-13-14-6-7-17-13/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyPHTJAHZPHBBQNC-JTQLQIEISA-N
MW246.34 g/mol
LogP2.93
Rot. Bonds2

About (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine

(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 124576110) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID124576110
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1COc2ccccc2N1Cc1nccs1
InChIInChI=1S/C13H14N2OS/c1-10-9-16-12-5-3-2-4-11(12)15(10)8-13-14-6-7-17-13/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyPHTJAHZPHBBQNC-JTQLQIEISA-N
XLogP2.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 124576110) is (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine is C[C@H]1COc2ccccc2N1Cc1nccs1.
What is the InChIKey of (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PHTJAHZPHBBQNC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-9-16-12-5-3-2-4-11(12)15(10)8-13-14-6-7-17-13/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 246.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 124576110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).