2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one

C17H13N3O2S — CID 10543905

IUPAC2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(Cc2ccc3oc(-c4ccccc4)nc3c2)S1
InChIInChI=1S/C17H13N3O2S/c18-17-20-15(21)14(23-17)9-10-6-7-13-12(8-10)19-16(22-13)11-4-2-1-3-5-11/h1-8,14H,9H2,(H2,18,20,21)
InChIKeyHGROXTBREZCGJJ-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.99
Rot. Bonds3

About 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one

2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one (PubChem CID 10543905) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one
PubChem CID10543905
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(Cc2ccc3oc(-c4ccccc4)nc3c2)S1
InChIInChI=1S/C17H13N3O2S/c18-17-20-15(21)14(23-17)9-10-6-7-13-12(8-10)19-16(22-13)11-4-2-1-3-5-11/h1-8,14H,9H2,(H2,18,20,21)
InChIKeyHGROXTBREZCGJJ-UHFFFAOYSA-N
XLogP2.99
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one (CID 10543905) is 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one is NC1=NC(=O)C(Cc2ccc3oc(-c4ccccc4)nc3c2)S1.
What is the InChIKey of 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one?
The InChIKey is HGROXTBREZCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-17-20-15(21)14(23-17)9-10-6-7-13-12(8-10)19-16(22-13)11-4-2-1-3-5-11/h1-8,14H,9H2,(H2,18,20,21).
What are the key properties of 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one?
2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one has a molecular weight of 323.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazol-4-one is sourced from PubChem (CID 10543905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).