4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide

C15H17BrN2O3S — CID 128578530

IUPAC4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2nc3cc(Br)ccc3o2)C(C2CC2)C1
InChIInChI=1S/C15H17BrN2O3S/c16-11-3-4-14-12(7-11)17-15(21-14)8-18-5-6-22(19,20)9-13(18)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2
InChIKeyYRKGPHBVRBZJSG-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.60
Rot. Bonds3

About 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide

4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide (PubChem CID 128578530) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
PubChem CID128578530
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2nc3cc(Br)ccc3o2)C(C2CC2)C1
InChIInChI=1S/C15H17BrN2O3S/c16-11-3-4-14-12(7-11)17-15(21-14)8-18-5-6-22(19,20)9-13(18)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2
InChIKeyYRKGPHBVRBZJSG-UHFFFAOYSA-N
XLogP2.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide (CID 128578530) is 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2nc3cc(Br)ccc3o2)C(C2CC2)C1.
What is the InChIKey of 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is YRKGPHBVRBZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c16-11-3-4-14-12(7-11)17-15(21-14)8-18-5-6-22(19,20)9-13(18)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2.
What are the key properties of 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 385.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-benzoxazol-2-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 128578530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).