6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C19H17N5O3S — CID 2120931

IUPAC6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C19H17N5O3S/c1-11-3-4-12(2)15(7-11)24-19(21-22-23-24)28-10-16(25)13-5-6-17-14(8-13)20-18(26)9-27-17/h3-8H,9-10H2,1-2H3,(H,20,26)
InChIKeyKFFVCIJIPHWSOA-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.59
Rot. Bonds5

About 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2120931) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2120931
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C19H17N5O3S/c1-11-3-4-12(2)15(7-11)24-19(21-22-23-24)28-10-16(25)13-5-6-17-14(8-13)20-18(26)9-27-17/h3-8H,9-10H2,1-2H3,(H,20,26)
InChIKeyKFFVCIJIPHWSOA-UHFFFAOYSA-N
XLogP2.59
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 2120931) is 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KFFVCIJIPHWSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-11-3-4-12(2)15(7-11)24-19(21-22-23-24)28-10-16(25)13-5-6-17-14(8-13)20-18(26)9-27-17/h3-8H,9-10H2,1-2H3,(H,20,26).
What are the key properties of 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 395.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2120931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).