1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C19H18N6O2S — CID 2621339

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1
InChIInChI=1S/C19H18N6O2S/c1-12-9-16(14(3)24(12)18-10-13(2)27-21-18)17(26)11-28-19-20-22-23-25(19)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyBCDQHNPDEBYHCO-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.34
Rot. Bonds6

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2621339) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2621339
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1
InChIInChI=1S/C19H18N6O2S/c1-12-9-16(14(3)24(12)18-10-13(2)27-21-18)17(26)11-28-19-20-22-23-25(19)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyBCDQHNPDEBYHCO-UHFFFAOYSA-N
XLogP3.34
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2621339) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is BCDQHNPDEBYHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12-9-16(14(3)24(12)18-10-13(2)27-21-18)17(26)11-28-19-20-22-23-25(19)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 394.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).