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

C12H9ClN2O2S — CID 56587877

IUPAC(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C12H9ClN2O2S/c13-8-1-2-11-10(5-8)15(3-4-17-11)12(16)9-6-18-7-14-9/h1-2,5-7H,3-4H2
InChIKeyBBUARDRWADRGCR-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.84
Rot. Bonds1

About (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 56587877) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID56587877
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C12H9ClN2O2S/c13-8-1-2-11-10(5-8)15(3-4-17-11)12(16)9-6-18-7-14-9/h1-2,5-7H,3-4H2
InChIKeyBBUARDRWADRGCR-UHFFFAOYSA-N
XLogP2.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone (CID 56587877) is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is BBUARDRWADRGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-8-1-2-11-10(5-8)15(3-4-17-11)12(16)9-6-18-7-14-9/h1-2,5-7H,3-4H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 280.74 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56587877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).